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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: VMFHKVMQSYOBAV (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
24534066

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50-,51+,52+,53-/m0/s1
C53H90O221079.2685131200
82965602

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50-,51+,52+,53-/m1/s1
C53H90O221079.26852100
111318664

28 of 29 defined stereocentres - 28/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33?,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50-,51+,52+,53-/m0/s1
C53H90O221079.26851100
114544608

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50-,51+,52+,53-/m0/s1
C53H90O221079.26851100
114813999

29 of 29 defined stereocentres - 29/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50+,51-,52+,53-/m0/s1
C53H90O221079.26851100
82827486

28 of 29 defined stereocentres - 28/29 defined
InChI=1/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33?,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,50-,51+,52+,53-/m1/s1
C53H90O221079.26851100

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