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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
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Isotopically Labeled
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Found 10 results

Search term: C39H48O6 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9738243

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C39H48O6/c1-26(16-17-34-28(3)21-32(43-29(4)40)23-36(34,5)6)14-12-10-11-13-15-27(2)20-31-22-30(35(41)44-31)18-19-39-37(7,8)24-33(45-39)25-38(39,9)42/h10-15,18-20,22,32-33,42H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t32-,33+,38-,39-/m1/s1
C39H48O6612.79487600
17220865

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t31-,33+,38+,39-/m0/s1
C39H48O6612.79484400
65324270

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C39H48O6/c1-38(2,3)45-37(40)25-43-33-8-6-7-30(21-33)34(15-9-26-10-16-35(41-4)36(20-26)42-5)44-32-13-11-31(12-14-32)39-22-27-17-28(23-39)19-29(18-27)24-39/h6-8,10-14,16,20-21,27-29,34H,9,15,17-19,22-25H2,1-5H3/t27-,28+,29-,34?,39-
C39H48O6612.79482200
10033400

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14-,27-15+,32-20-/t31-,33+,38+,39-/m0/s1
C39H48O6612.79482100
10474032

Double-bond stereo

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-
C39H48O6612.79482200
10480949

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39+/m0/s1
C39H48O6612.79482200
9461399

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C39H48O6/c40-38(39-27-31-24-32(28-39)26-33(25-31)29-39)45-17-5-6-30-9-13-36(14-10-30)43-22-20-41-18-19-42-21-23-44-37-15-11-35(12-16-37)34-7-3-1-2-4-8-34/h1-4,7-16,31-34H,5-6,17-29H2
C39H48O6612.79482100
74106898

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C39H48O6/c1-38-13-11-26-28(5-3-22-17-34(42)24(19-40)15-30(22)26)32(38)7-9-36(38)44-21-45-37-10-8-33-29-6-4-23-18-35(43)25(20-41)16-31(23)27(29)12-14-39(33,37)2/h15-20,26-29,32-33,36-37,42-43H,3-14,21H2,1-2H3/t26-,27-,28+,29+,32-,33-,36-,37-,38-,39-/m0/s1
C39H48O6612.79481100
24607935

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C39H48O6/c1-25(16-17-33-27(3)19-29(41)22-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)23-31(43-28(4)40)24-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34?,39-/m1/s1
C39H48O6612.79481100
26231497

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C39H48O6/c1-38(2,3)45-37(40)25-43-33-8-6-7-30(21-33)34(15-9-26-10-16-35(41-4)36(20-26)42-5)44-32-13-11-31(12-14-32)39-22-27-17-28(23-39)19-29(18-27)24-39/h6-8,10-14,16,20-21,27-29,34H,9,15,17-19,22-25H2,1-5H3/t27-,28+,29-,34-,39-/m0/s1
C39H48O6612.79481100

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