(4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

• ChemBase ID: 305874
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCc1cocc1)C)CO)C(=O)O
• Canonical SMILES: OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C
• InChI: InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
• InChIKey: PHKSUFCCGLWIMC-SIKIZQCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• Synonyms: Hautriwaic acid

Database IDs

• CAS Number: 18411-75-1

CALCULATED PROPERTIES

• Acid pKa: 4.349701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6183665
• LogD (pH = 7.4): 0.87028396
• Log P: 3.796542
• Molar Refractivity: 92.8513 cm^3
• Polarizability: 36.01771 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder