2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid

• ChemBase ID: 305155
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2C(=C)C(=O)O)C)C(=O)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@H]2[C@H]1CC(=C2)C(=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-8-4-5-12(9(2)15(17)18)14-7-11(10(3)16)6-13(8)14/h7-8,12-14H,2,4-6H2,1,3H3,(H,17,18)/t8-,12+,13+,14+/m1/s1
• InChIKey: PMOYOCRKHFXFGP-AIUZOBBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
• Synonyms: BBP01571

CALCULATED PROPERTIES

• Acid pKa: 4.7600484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9628624
• LogD (pH = 7.4): 0.18645974
• Log P: 2.7747235
• Molar Refractivity: 69.9104 cm^3
• Polarizability: 27.001963 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil