(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 120534
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O1C(=O)[C@H]2[C@@H](C1=O)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)OC2=O
• InChI: InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1
• InChIKey: OEMSKMUAMXLNKL-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Database IDs

• PubChem SID: 162214887
• PubChem CID: 11953727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1285126
• LogD (pH = 7.4): 1.1285126
• Log P: 1.1285126
• Molar Refractivity: 42.279 cm^3
• Polarizability: 16.485178 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true