[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol

C25H38O2 — CID 71459922

IUPAC[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol
SMILESCC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIInChI=1S/C25H38O2/c1-24(2,3)14-8-6-7-9-18-10-12-20-21-15-19(17-26)11-13-22(21)25(4,5)27-23(20)16-18/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
InChIKeyMEPZCBIZPNCRSQ-FCHUYYIVSA-N
MW370.58 g/mol
LogP6.42
Rot. Bonds6

About [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol

[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol (PubChem CID 71459922) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol.

Molecular Properties

Compound Name[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol
PubChem CID71459922
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol
SMILESCC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIInChI=1S/C25H38O2/c1-24(2,3)14-8-6-7-9-18-10-12-20-21-15-19(17-26)11-13-22(21)25(4,5)27-23(20)16-18/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1
InChIKeyMEPZCBIZPNCRSQ-FCHUYYIVSA-N
XLogP6.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrocannabinol
CID 16078
Delta-Tocopherol
CID 92094
Tocopherols
CID 14986
(+)-gamma-Tocopherol
CID 92729
Delta-Tocotrienol
CID 5282350
Delta-8-Tetrahydrocannabinol
CID 638026
Tocotrienol
CID 9929901
Dexanabinol
CID 107778
Tetrahydrocannabivarin
CID 93147
Gamma-Tocotrienol
CID 5282349
Beta-Tocopherol
CID 6857447
beta-Tocotrienol
CID 5282348

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol?
The IUPAC name of [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol (CID 71459922) is [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol.
What is the SMILES notation for [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol?
The canonical SMILES for [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol is CC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol?
The InChIKey is MEPZCBIZPNCRSQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H38O2/c1-24(2,3)14-8-6-7-9-18-10-12-20-21-15-19(17-26)11-13-22(21)25(4,5)27-23(20)16-18/h10-12,16,21-22,26H,6-9,13-15,17H2,1-5H3/t21-,22+/m0/s1.
What are the key properties of [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol?
[(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol has a molecular weight of 370.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-3-(6,6-dimethylheptyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methanol is sourced from PubChem (CID 71459922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).