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

C28H40N2O2 — CID 59086208

IUPAC(6aS)-9-(imidazol-1-ylmethyl)-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(Cn3ccnc3)CC21
InChIInChI=1S/C28H40N2O2/c1-6-7-8-9-12-27(2,3)21-16-24(31)26-22-15-20(18-30-14-13-29-19-30)10-11-23(22)28(4,5)32-25(26)17-21/h10,13-14,16-17,19,22-23,31H,6-9,11-12,15,18H2,1-5H3/t22?,23-/m0/s1
InChIKeyZUSAPGVYTQVHIQ-WCSIJFPASA-N
MW436.64 g/mol
LogP7.13
Rot. Bonds8

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

(6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 59086208) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is (6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID59086208
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name(6aS)-9-(imidazol-1-ylmethyl)-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(Cn3ccnc3)CC21
InChIInChI=1S/C28H40N2O2/c1-6-7-8-9-12-27(2,3)21-16-24(31)26-22-15-20(18-30-14-13-29-19-30)10-11-23(22)28(4,5)32-25(26)17-21/h10,13-14,16-17,19,22-23,31H,6-9,11-12,15,18H2,1-5H3/t22?,23-/m0/s1
InChIKeyZUSAPGVYTQVHIQ-WCSIJFPASA-N
XLogP7.13
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.13
H-Bond Donors ≤ 51
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-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 59086208) is (6aS)-9-(imidazol-1-ylmethyl)-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-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aS)-9-(imidazol-1-ylmethyl)-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(Cn3ccnc3)CC21.
What is the InChIKey of (6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is ZUSAPGVYTQVHIQ-WCSIJFPASA-N. The full InChI is InChI=1S/C28H40N2O2/c1-6-7-8-9-12-27(2,3)21-16-24(31)26-22-15-20(18-30-14-13-29-19-30)10-11-23(22)28(4,5)32-25(26)17-21/h10,13-14,16-17,19,22-23,31H,6-9,11-12,15,18H2,1-5H3/t22?,23-/m0/s1.
What are the key properties of (6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 436.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9-(imidazol-1-ylmethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 59086208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).