3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C25H38O2 — CID 10237231

IUPAC3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCC(C)C)cc1OC2(C)C
InChIInChI=1S/C25H38O2/c1-16(2)9-8-12-24(4,5)18-14-21(26)23-19-13-17(3)10-11-20(19)25(6,7)27-22(23)15-18/h10,14-16,19-20,26H,8-9,11-13H2,1-7H3
InChIKeyWIQINYNPBCBGIL-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.11
Rot. Bonds5

About 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 10237231) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID10237231
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCC(C)C)cc1OC2(C)C
InChIInChI=1S/C25H38O2/c1-16(2)9-8-12-24(4,5)18-14-21(26)23-19-13-17(3)10-11-20(19)25(6,7)27-22(23)15-18/h10,14-16,19-20,26H,8-9,11-13H2,1-7H3
InChIKeyWIQINYNPBCBGIL-UHFFFAOYSA-N
XLogP7.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol with MolForge

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Related Compounds

(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069
(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 44593427
6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-6-methyl-N-piperidin-1-ylheptanamide
CID 10766696
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
CID 121283193
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24863255
6-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)-6-methyl-N-(4-sulfamoylphenyl)heptanamide
CID 73107363
(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371254
3-(dimethylamino)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 609439
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide
CID 156672787

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 10237231) is 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CCC2C(C1)c1c(O)cc(C(C)(C)CCCC(C)C)cc1OC2(C)C.
What is the InChIKey of 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is WIQINYNPBCBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-16(2)9-8-12-24(4,5)18-14-21(26)23-19-13-17(3)10-11-20(19)25(6,7)27-22(23)15-18/h10,14-16,19-20,26H,8-9,11-13H2,1-7H3.
What are the key properties of 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 370.58 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).