Matches any text strings used to describe a molecule.
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: QPGTXBRGXJNRGI (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
4948185

Double-bond stereo

9 of 12 defined stereocentres - 9/12 defined
InChI=1/C38H60O9/c1-12-14-30(39)24(4)17-18-31(40)27(7)36(43)29(9)37-32(45-10)16-13-15-22(2)19-25(5)34(41)28(8)35(42)26(6)20-23(3)21-33(46-11)38(44)47-37/h12-18,20-21,24-30,32,34-37,39,41-43H,19H2,1-11H3/b14-12+,16-13-,18-17+,22-15-,23-20-,33-21+/t24?,25-,26-,27-,28+,29+,30?,32+,34+,35-,36+,37?/m1/s1
C38H60O9660.87762200
8071637

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C38H60O9/c1-12-14-30(39)24(4)17-18-31(40)27(7)36(43)29(9)37-32(45-10)16-13-15-22(2)19-25(5)34(41)28(8)35(42)26(6)20-23(3)21-33(46-11)38(44)47-37/h12-18,20-21,24-30,32,34-37,39,41-43H,19H2,1-11H3/b14-12+,16-13+,18-17+,22-15+,23-20+,33-21-/t24-,25+,26+,27+,28-,29-,30+,32-,34-,35+,36-,37+/m0/s1
C38H60O9660.87762100
57488717

Double-bond stereo

9 of 12 defined stereocentres - 9/12 defined
InChI=1/C38H60O9/c1-12-14-30(39)24(4)17-18-31(40)27(7)36(43)29(9)37-32(45-10)16-13-15-22(2)19-25(5)34(41)28(8)35(42)26(6)20-23(3)21-33(46-11)38(44)47-37/h12-18,20-21,24-30,32,34-37,39,41-43H,19H2,1-11H3/b14-12+,16-13+,18-17+,22-15-,23-20-,33-21-/t24?,25-,26-,27-,28+,29+,30?,32+,34+,35-,36+,37?/m1/s1
C38H60O9660.87761100
78438068

Double-bond stereo

12 of 12 defined stereocentres - 12/12 defined
InChI=1/C38H60O9/c1-12-14-30(39)24(4)17-18-31(40)27(7)36(43)29(9)37-32(45-10)16-13-15-22(2)19-25(5)34(41)28(8)35(42)26(6)20-23(3)21-33(46-11)38(44)47-37/h12-18,20-21,24-30,32,34-37,39,41-43H,19H2,1-11H3/b14-12+,16-13-,18-17+,22-15-,23-20-,33-21+/t24-,25+,26+,27+,28-,29-,30+,32-,34-,35+,36-,37+/m0/s1
C38H60O9660.87761100
79715614

Double-bond stereo

11 of 12 defined stereocentres - 11/12 defined
InChI=1/C38H60O9/c1-12-14-30(39)24(4)17-18-31(40)27(7)36(43)29(9)37-32(45-10)16-13-15-22(2)19-25(5)34(41)28(8)35(42)26(6)20-23(3)21-33(46-11)38(44)47-37/h12-18,20-21,24-30,32,34-37,39,41-43H,19H2,1-11H3/b14-12+,16-13-,18-17+,22-15-,23-20-,33-21+/t24-,25-,26?,27-,28+,29+,30+,32-,34+,35-,36+,37+/m1/s1
C38H60O9660.87761100

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