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

• ChemBase ID: 304188
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C1CC(=C)[C@H]2[C@](C1)(CC[C@H](C2)C(=C)C(=O)O)C
• Canonical SMILES: C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C
• InChI: InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1
• InChIKey: UJQGVDNQDFTTLZ-VNHYZAJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-octahydronaphthalen-2-yl]prop-2-enoic acid
• Synonyms: Costus acid; β-Costic acid

Database IDs

• CAS Number: 3650-43-9

CALCULATED PROPERTIES

• Acid pKa: 5.051293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1883705
• LogD (pH = 7.4): 1.4460256
• Log P: 3.7689357
• Molar Refractivity: 68.0971 cm^3
• Polarizability: 26.92679 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 85.0