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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 22 results

Search term: QOWCBCXATJITSI (Found by InChIKey (skeleton match))
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
20121973

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1
C27H44O3416.63652528175
4516939

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11+
C27H44O3416.636572202
4446839

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26+,27-/m1/s1
C27H44O3416.6364600000016600
7826379

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,27-/m1/s1
C27H44O3416.63655600
110278

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3
C27H44O3416.63653200
58783543

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined

Non-standard isotope
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1/i3D3
C27H41D3O3419.65493400
8268913

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10-,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1
C27H44O3416.63652100
68896005

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m0/s1
C27H44O3416.63652100
78431693

Double-bond stereo

2 of 6 defined stereocentres - 2/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/t20?,23?,24?,25-,26?,27+/m0/s1
C27H44O3416.63651100
78433010

Double-bond stereo

3 of 6 defined stereocentres - 3/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11+/t20-,23?,24-,25+,26?,27?/m1/s1
C27H44O3416.63651100
107443485

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27+/m0/s1
C27H44O3416.63651400
111311128

Double-bond stereo

4 of 6 defined stereocentres - 4/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25?,26?,27-/m0/s1
C27H44O3416.63651100
111312475

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined

Non-standard isotope
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10-,22-11+/t20-,23+,24-,25+,26?,27-/m1/s1/i3D3
C27H41D3O3419.65491100
66738432

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23-,24-,25+,26?,27-/m1/s1
C27H44O3416.63651500
68052885

Double-bond stereo

4 of 6 defined stereocentres - 4/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11u/t20-,23+,24-,25?,26?,27-/m1/s1
C27H44O3416.63651100
23219462

Double-bond stereo

3 of 6 defined stereocentres - 3/6 defined
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24?,25?,26-,27?/m1/s1
C27H44O3416.63651100
12

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