1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one

C14H20O4 — CID 131751906

IUPAC1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C(O)CC(=O)C2C3C(=CCC21)COC3O
InChIInChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3
InChIKeyQWJVXAZUVABFEO-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.87
Rot. Bonds

About 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one

1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one (PubChem CID 131751906) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one.

Molecular Properties

Compound Name1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
PubChem CID131751906
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one
SMILESCC1(C)C(O)CC(=O)C2C3C(=CCC21)COC3O
InChIInChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3
InChIKeyQWJVXAZUVABFEO-UHFFFAOYSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The IUPAC name of 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one (CID 131751906) is 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one.
What is the SMILES notation for 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The canonical SMILES for 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one is CC1(C)C(O)CC(=O)C2C3C(=CCC21)COC3O.
What is the InChIKey of 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
The InChIKey is QWJVXAZUVABFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3.
What are the key properties of 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one?
1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one has a molecular weight of 252.31 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-6,6-dimethyl-1,3,5,5a,7,8,9a,9b-octahydrobenzo[e][2]benzofuran-9-one is sourced from PubChem (CID 131751906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).