(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one

• ChemBase ID: 306381
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C1CC(=C2[C@](C1)(C)[C@@H](OC2=O)c1cocc1)C
• Canonical SMILES: CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1
• InChI: InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
• InChIKey: XYYAFLHHHZVPRN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
• IUPAC Traditional name: (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
• Synonyms: Fraxinellone

Database IDs

• CAS Number: 28808-62-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1124907
• LogD (pH = 7.4): 3.1124907
• Log P: 3.1124907
• Molar Refractivity: 63.1062 cm^3
• Polarizability: 24.674383 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder