3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

C11H16O3 — CID 130126180

IUPAC3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(C)CC2(C)C(O)OC(=O)C2C1
InChIInChI=1S/C11H16O3/c1-6-4-8-9(12)14-10(13)11(8,3)5-7(6)2/h8,10,13H,4-5H2,1-3H3
InChIKeyOBHGRZRHRINCTK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.61
Rot. Bonds

About 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one

3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 130126180) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
PubChem CID130126180
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1=C(C)CC2(C)C(O)OC(=O)C2C1
InChIInChI=1S/C11H16O3/c1-6-4-8-9(12)14-10(13)11(8,3)5-7(6)2/h8,10,13H,4-5H2,1-3H3
InChIKeyOBHGRZRHRINCTK-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3aR,7aS)-3a,5,6-Trimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 71396871
3-Hydroxy-7a-methyl-5-(4-methylpent-3-enyl)-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 129126607
3-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 163428440
6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 164105510
3-Methylcyclohex-3-ene-1,2-dicarboxylic acid;oxolane-2,5-diol
CID 174541979
7-Methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxolane-2,5-diol
CID 174960758
(3R,3aR,7aS)-3-methoxy-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10932369
(3aS,7aR)-5,6,7a-trimethyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 12259336
6-(Hydroxymethyl)-1,3,4-trimethylcyclohex-3-ene-1-carboxylic acid
CID 14471683
(3aR,7aR)-3a,5,6-Trimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 71396870

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one (CID 130126180) is 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is CC1=C(C)CC2(C)C(O)OC(=O)C2C1.
What is the InChIKey of 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is OBHGRZRHRINCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-4-8-9(12)14-10(13)11(8,3)5-7(6)2/h8,10,13H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one?
3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3a,5,6-trimethyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 130126180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).