3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C9H12O3 — CID 163428440

IUPAC3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CCC2C(O)OC(=O)C2C1
InChIInChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-8,10H,3-4H2,1H3
InChIKeyAOMMUCRFFINPRV-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.83
Rot. Bonds

About 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 163428440) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID163428440
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CCC2C(O)OC(=O)C2C1
InChIInChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-8,10H,3-4H2,1H3
InChIKeyAOMMUCRFFINPRV-UHFFFAOYSA-N
XLogP0.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-hydroxyoxolan-2-one
CID 60196231
(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 130832808
(3aS,4R,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 130992021
ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 139255251
6-methyl-3a,4,7,7a-tetrahydro-3H-isobenzofuran-1-one
CID 10397005
2-(1-Hydroxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 22769819
5-(2,5-Dihydroxyoxolan-3-yl)-3-methylcyclohex-3-ene-1,2-dicarboxylic acid
CID 67933995
(3S)-5-hydroxy-3-(2-methylidenebutyl)oxolan-2-one
CID 70558809
4-(7-ethyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)butanoic acid
CID 71135324
3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 89185218
3-(1-hydroxy-7-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-5-yl)oxolane-2,5-dione
CID 91447695
5-Hydroxy-4-(5,5,7,7-tetramethylnon-2-enyl)oxolan-2-one
CID 123747050

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 163428440) is 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC1=CCC2C(O)OC(=O)C2C1.
What is the InChIKey of 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is AOMMUCRFFINPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-8,10H,3-4H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 163428440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).