7a-hydroxy-7-phenyl-octahydro-1-benzofuran-2-one

• ChemBase ID: 181238
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C12(OC(=O)CC2CCCC1c1ccccc1)O
• Canonical SMILES: O=C1CC2C(O1)(O)C(CCC2)c1ccccc1
• InChI: InChI=1S/C14H16O3/c15-13-9-11-7-4-8-12(14(11,16)17-13)10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9H2
• InChIKey: ZMWQOEWNVDTTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7a-hydroxy-7-phenyl-octahydro-1-benzofuran-2-one
• IUPAC Traditional name: 7a-hydroxy-7-phenyl-hexahydro-1-benzofuran-2-one

Database IDs

• PubChem SID: 164237148
• PubChem CID: 3366061

CALCULATED PROPERTIES

• Acid pKa: 11.393311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5148551
• LogD (pH = 7.4): 2.5148115
• Log P: 2.5148556
• Molar Refractivity: 62.6656 cm^3
• Polarizability: 24.98741 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds