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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
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 6 results

Search term: YWAKRLANXLYUMX (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
82827022

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
C54H90O241123.2785400
82965381

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27+,28-,29-,30+,32+,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+,52+,53-,54+/m0/s1
C54H90O241123.2783200
115011190

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27+,28-,29-,30+,32+,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+,52+,53-,54+/m1/s1
C54H90O241123.2783300
84393792

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
C54H90O241123.2782200
113609405

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,52+,53+,54+/m1/s1
C54H90O241123.2781100
129178517

28 of 29 defined stereocentres - 28/29 defined
InChI=1/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25?,26-,27-,28-,29-,30+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
C54H90O241123.2781100

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