3-methyl-3-phenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-one

• ChemBase ID: 119389
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: C1(OC(=O)C2C1CC=CC2)(c1ccccc1)C
• Canonical SMILES: O=C1OC(C2C1CC=CC2)(C)c1ccccc1
• InChI: InChI=1S/C15H16O2/c1-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(16)17-15/h2-8,12-13H,9-10H2,1H3
• InChIKey: TYWXTPZJOBOWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-methyl-3-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1-one
• Synonyms: 3-methyl-3-phenyl-3a,4,7,7a-tetrahydroisobenzofuran-1(3H)-one

Database IDs

• PubChem SID: 162107812
• PubChem CID: 16394545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.185817
• LogD (pH = 7.4): 3.185817
• Log P: 3.185817
• Molar Refractivity: 66.7916 cm^3
• Polarizability: 25.965828 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0784

Diastereomers