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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: IGDMPTXQUGESNO (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
32747332

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15+/t17-,21-,23+,29-,31-,32-,38-,39-,42-/m1/s1
C42H53NO15811.86795700
21270081

Double-bond stereo

8 of 9 defined stereocentres - 8/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21-,23+,29-,31?,32-,38-,39-,42-/m1/s1
C42H53NO15811.86792200
32699764

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14-,19-15-/t17-,21-,23+,29-,31-,32-,38-,39-,42-/m1/s1
C42H53NO15811.86791200
64854423

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12+,18-14+,19-15+/t17-,21-,23+,29-,31-,32-,38-,39-,42-/m1/s1
C42H53NO15811.86791200
108539461

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14-,19-15+/t17-,21-,23+,29-,31-,32-,38-,39-,42-/m1/s1
C42H53NO15811.86791100
16736183

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12+,18-14-,19-15-/t17-,21-,23+,29-,31-,32-,38-,39-,42-/m1/s1
C42H53NO15811.86791101

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