3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol

C15H22O2 — CID 162864630

IUPAC3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol
SMILESC=C1CCCC2(C)CC3(O)OCC(C)=C3CC12
InChIInChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3
InChIKeyVIBKDXLGWZVQRC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.18
Rot. Bonds

About 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol

3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol (PubChem CID 162864630) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol.

Molecular Properties

Compound Name3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol
PubChem CID162864630
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol
SMILESC=C1CCCC2(C)CC3(O)OCC(C)=C3CC12
InChIInChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3
InChIKeyVIBKDXLGWZVQRC-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol?
The IUPAC name of 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol (CID 162864630) is 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol.
What is the SMILES notation for 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol?
The canonical SMILES for 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol is C=C1CCCC2(C)CC3(O)OCC(C)=C3CC12.
What is the InChIKey of 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol?
The InChIKey is VIBKDXLGWZVQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-6-14(3)9-15(16)13(7-12(10)14)11(2)8-17-15/h12,16H,1,4-9H2,2-3H3.
What are the key properties of 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol?
3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol has a molecular weight of 234.34 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydro-2H-benzo[f][1]benzofuran-9a-ol is sourced from PubChem (CID 162864630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).