(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C10H14O3 — CID 130832808

IUPAC(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@H]2[C@@H]1CO
InChIInChI=1S/C10H14O3/c1-6-2-3-7-9(8(6)4-11)5-13-10(7)12/h2,7-9,11H,3-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeySCVJDVNWIHPMGY-DJLDLDEBSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds1

About (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 130832808) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID130832808
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=CC[C@@H]2C(=O)OC[C@H]2[C@@H]1CO
InChIInChI=1S/C10H14O3/c1-6-2-3-7-9(8(6)4-11)5-13-10(7)12/h2,7-9,11H,3-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeySCVJDVNWIHPMGY-DJLDLDEBSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 130832808) is (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC1=CC[C@@H]2C(=O)OC[C@H]2[C@@H]1CO.
What is the InChIKey of (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is SCVJDVNWIHPMGY-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-2-3-7-9(8(6)4-11)5-13-10(7)12/h2,7-9,11H,3-5H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-(hydroxymethyl)-5-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).