(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C28H40N2O2S — CID 59086220

IUPAC(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CSc3ncc[nH]3)CC21
InChIInChI=1S/C28H40N2O2S/c1-6-7-8-9-12-27(2,3)20-16-23(31)25-21-15-19(18-33-26-29-13-14-30-26)10-11-22(21)28(4,5)32-24(25)17-20/h10,13-14,16-17,21-22,31H,6-9,11-12,15,18H2,1-5H3,(H,29,30)/t21?,22-/m0/s1
InChIKeyLYTMCILHVYGJLO-KEKNWZKVSA-N
MW468.71 g/mol
LogP7.75
Rot. Bonds9

About (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 59086220) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID59086220
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC Name(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CSc3ncc[nH]3)CC21
InChIInChI=1S/C28H40N2O2S/c1-6-7-8-9-12-27(2,3)20-16-23(31)25-21-15-19(18-33-26-29-13-14-30-26)10-11-22(21)28(4,5)32-24(25)17-20/h10,13-14,16-17,21-22,31H,6-9,11-12,15,18H2,1-5H3,(H,29,30)/t21?,22-/m0/s1
InChIKeyLYTMCILHVYGJLO-KEKNWZKVSA-N
XLogP7.75
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 59086220) is (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CSc3ncc[nH]3)CC21.
What is the InChIKey of (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is LYTMCILHVYGJLO-KEKNWZKVSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-6-7-8-9-12-27(2,3)20-16-23(31)25-21-15-19(18-33-26-29-13-14-30-26)10-11-22(21)28(4,5)32-24(25)17-20/h10,13-14,16-17,21-22,31H,6-9,11-12,15,18H2,1-5H3,(H,29,30)/t21?,22-/m0/s1.
What are the key properties of (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 468.71 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9-(1H-imidazol-2-ylsulfanylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 59086220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).