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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
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Single/Multi-component
Isotopically Labeled
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Found 62 results

Search term: C40H54O4 (Found by molecular formula)
1234
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
81386628
InChI=1/C40H54O4/c1-3-5-7-9-11-13-15-17-27-43-39-29-38(36-25-21-34(32-42)22-26-36)40(44-28-18-16-14-12-10-8-6-4-2)30-37(39)35-23-19-33(31-41)20-24-35/h19-26,29-32H,3-18,27-28H2,1-2H3
C40H54O4598.8544151400
3419313
InChI=1/C40H54O4/c1-3-5-7-9-11-13-15-17-31-43-39(41)37-27-23-35(24-28-37)33-19-21-34(22-20-33)36-25-29-38(30-26-36)40(42)44-32-18-16-14-12-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3
C40H54O4598.85435999999814900
3321438
InChI=1/C40H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(41)43-37-33-35-38(36-34-37)44-40(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36H,3-10,19-32H2,1-2H3
C40H54O4598.854412700
9540348

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1
C40H54O4598.8544111000
10140438

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
C40H54O4598.8544111200
17220913

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1
C40H54O4598.85447600
10474678

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
C40H54O4598.85445500
128124
InChI=1/C40H54O4/c1-3-5-7-9-11-13-15-17-19-25-39(41)43-37-31-27-35(28-32-37)23-21-22-24-36-29-33-38(34-30-36)44-40(42)26-20-18-16-14-12-10-8-6-4-2/h27-34H,3-20,25-26H2,1-2H3
C40H54O4598.85445300
243448

0 of 10 defined stereocentres - 0/10 defined
InChI=1/C40H54O4/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-31-24-32(43-27(2)41)22-23-39(31,4)37(34)25-38(40(35,36)5)44-28(3)42/h6-15,26,31-38H,16-25H2,1-5H3
C40H54O4598.85444200
4944882

Double-bond stereo

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+
C40H54O4598.85444900
10474679

Double-bond stereo

1 of 2 defined stereocentres - 1/2 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36?,37-/m1/s1
C40H54O4598.85444400
10475689

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-27(15-12-16-28(2)17-19-36-30(4)22-33(41)25-39(36,6)7)13-10-11-14-29(3)21-35-24-32(38(43)44-35)18-20-37-31(5)23-34(42)26-40(37,8)9/h10-17,19,21,23-24,33-34,37,41-42H,18,20,22,25-26H2,1-9H3/b11-10+,15-12+,19-17+,27-13+,28-16+,29-14+,35-21-/t33-,34+,37+/m1/s1
C40H54O4598.85444400
10474631

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1
C40H54O4598.85444400
17220932

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
C40H54O4598.85444400
28287461

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,41-42,44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24?,33-,35-,40+/m0/s1
C40H54O4598.85444500
34533674

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H54O4/c1-24(2)27-14-19-40(34(43)44)21-20-37(6)29(32(27)40)12-13-31-36(5)17-15-28(35(3,4)30(36)16-18-38(31,37)7)25-8-10-26(11-9-25)39(22-23-39)33(41)42/h8-11,15,27,29-32H,1,12-14,16-23H2,2-7H3,(H,41,42)(H,43,44)/t27-,29+,30-,31+,32+,36-,37+,38+,40-/m0/s1
C40H54O4598.85443300
59700148

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1
C40H54O4598.85443300
24823147

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-,38-/m0/s1
C40H54O4598.85443300
107448409

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1
C40H54O4598.85443300
8778997

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36-,37+/m0/s1
C40H54O4598.85443200
1234

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