(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one

C10H14O2 — CID 11084247

IUPAC(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPTJRUVSNPRYCNO-JGVFFNPUSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

About (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one

(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one (PubChem CID 11084247) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one
PubChem CID11084247
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)[C@H]2CC=CC[C@H]21
InChIInChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1
InChIKeyPTJRUVSNPRYCNO-JGVFFNPUSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-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 (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one (CID 11084247) is (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one is CC1(C)OC(=O)[C@H]2CC=CC[C@H]21.
What is the InChIKey of (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one?
The InChIKey is PTJRUVSNPRYCNO-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-4,7-8H,5-6H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one?
(3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3,3-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 11084247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).