(3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

• ChemBase ID: 305494
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: C1CC([C@H]2[C@](C1)(C=C([C@H](C2)O)C(=O)O)C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2[C@](C=C1C(=O)O)(C)CCCC2(C)C
• InChI: InChI=1S/C14H22O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,10-11,15H,4-7H2,1-3H3,(H,16,17)/t10-,11-,14+/m0/s1
• InChIKey: LQZXAHKUYJVAAR-COPLHBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: (3S,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
• Synonyms: 7-Hydroxy-11-nordrim-8-en-12-oic acid; BBP02008

CALCULATED PROPERTIES

• Acid pKa: 4.7801456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6013451
• LogD (pH = 7.4): -0.17416653
• Log P: 2.396296
• Molar Refractivity: 66.2331 cm^3
• Polarizability: 25.951931 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder