6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol

C15H24O3 — CID 14433072

IUPAC6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol
SMILESCC1(CO)CCCC2(C)C3C(=CCC12)COC3O
InChIInChI=1S/C15H24O3/c1-14(9-16)6-3-7-15(2)11(14)5-4-10-8-18-13(17)12(10)15/h4,11-13,16-17H,3,5-9H2,1-2H3
InChIKeyITHRNWHTTAXXMB-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.09
Rot. Bonds1

About 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol

6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol (PubChem CID 14433072) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol.

Molecular Properties

Compound Name6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol
PubChem CID14433072
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol
SMILESCC1(CO)CCCC2(C)C3C(=CCC12)COC3O
InChIInChI=1S/C15H24O3/c1-14(9-16)6-3-7-15(2)11(14)5-4-10-8-18-13(17)12(10)15/h4,11-13,16-17H,3,5-9H2,1-2H3
InChIKeyITHRNWHTTAXXMB-UHFFFAOYSA-N
XLogP2.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol?
The IUPAC name of 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol (CID 14433072) is 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol.
What is the SMILES notation for 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol?
The canonical SMILES for 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol is CC1(CO)CCCC2(C)C3C(=CCC12)COC3O.
What is the InChIKey of 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol?
The InChIKey is ITHRNWHTTAXXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(9-16)6-3-7-15(2)11(14)5-4-10-8-18-13(17)12(10)15/h4,11-13,16-17H,3,5-9H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol?
6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol has a molecular weight of 252.35 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-ol is sourced from PubChem (CID 14433072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).