(3aR,7aS)-4,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 119191
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C1(=O)OC(=O)[C@@H]2[C@H]1C(C=C(C2)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)OC2=O
• InChI: InChI=1S/C10H12O3/c1-5-3-6(2)8-7(4-5)9(11)13-10(8)12/h3,6-8H,4H2,1-2H3/t6?,7-,8+/m0/s1
• InChIKey: SKPUPCBFIIMALK-ZHFSPANRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-4,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-4,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: (3aR,7aS)-4,6-dimethyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Database IDs

• PubChem SID: 162107409
• PubChem CID: 16394496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4155318
• LogD (pH = 7.4): 1.4155318
• Log P: 1.4155318
• Molar Refractivity: 46.8276 cm^3
• Polarizability: 18.315548 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true