2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid

• ChemBase ID: 304212
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1CC(=C)[C@@]2([C@](C1)(CC[C@H](C2)C(=C)C(=O)O)C)O
• Canonical SMILES: OC(=O)C(=C)[C@@H]1CC[C@@]2([C@@](C1)(O)C(=C)CCC2)C
• InChI: InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15+/m1/s1
• InChIKey: UEQIFFFWXPAQCB-YUELXQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
• Synonyms: 5β-Hydroxycostic acid

Database IDs

• CAS Number: 132185-84-3

CALCULATED PROPERTIES

• Acid pKa: 4.873158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0471745
• LogD (pH = 7.4): 0.27856278
• Log P: 2.7655435
• Molar Refractivity: 69.4712 cm^3
• Polarizability: 27.547201 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid