2-[(2R,3R,3aR,4R,7R,7aS)-2-acetyl-3-hydroxy-7-methyl-octahydro-1H-inden-4-yl]prop-2-enoic acid

• ChemBase ID: 305345
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: C1[C@H]([C@@H]([C@@H]2[C@@H]1[C@@H](CC[C@H]2C(=C)C(=O)O)C)O)C(=O)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@H]2[C@H]1C[C@H]([C@@H]2O)C(=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-7-4-5-10(8(2)15(18)19)13-11(7)6-12(9(3)16)14(13)17/h7,10-14,17H,2,4-6H2,1,3H3,(H,18,19)/t7-,10+,11+,12+,13+,14+/m1/s1
• InChIKey: VLOQZDVYNJXVGT-CYJSPYKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,3aR,4R,7R,7aS)-2-acetyl-3-hydroxy-7-methyl-octahydro-1H-inden-4-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,3R,3aR,4R,7R,7aS)-2-acetyl-3-hydroxy-7-methyl-octahydro-1H-inden-4-yl]prop-2-enoic acid
• Synonyms: BBP01809

CALCULATED PROPERTIES

• Acid pKa: 4.653815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8683364
• LogD (pH = 7.4): -0.90926796
• Log P: 1.7714784
• Molar Refractivity: 70.473 cm^3
• Polarizability: 27.888962 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder