(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one

C10H12O2 — CID 121399558

IUPAC(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one
SMILESC=C1C[C@@H]2C(C=CC(=O)[C@@H]2C)O1
InChIInChI=1S/C10H12O2/c1-6-5-8-7(2)9(11)3-4-10(8)12-6/h3-4,7-8,10H,1,5H2,2H3/t7-,8+,10?/m1/s1
InChIKeyADCBQPZQVZOJBL-HHCGNCNQSA-N
MW164.20 g/mol
LogP1.68
Rot. Bonds

About (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one

(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one (PubChem CID 121399558) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one
PubChem CID121399558
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one
SMILESC=C1C[C@@H]2C(C=CC(=O)[C@@H]2C)O1
InChIInChI=1S/C10H12O2/c1-6-5-8-7(2)9(11)3-4-10(8)12-6/h3-4,7-8,10H,1,5H2,2H3/t7-,8+,10?/m1/s1
InChIKeyADCBQPZQVZOJBL-HHCGNCNQSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-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,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one (CID 121399558) is (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one is C=C1C[C@@H]2C(C=CC(=O)[C@@H]2C)O1.
What is the InChIKey of (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one?
The InChIKey is ADCBQPZQVZOJBL-HHCGNCNQSA-N. The full InChI is InChI=1S/C10H12O2/c1-6-5-8-7(2)9(11)3-4-10(8)12-6/h3-4,7-8,10H,1,5H2,2H3/t7-,8+,10?/m1/s1.
What are the key properties of (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one?
(3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one has a molecular weight of 164.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-4-methyl-2-methylidene-3,3a,4,7a-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 121399558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).