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

• ChemBase ID: 304444
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCc1cocc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C
• InChI: InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1
• InChIKey: HHWOKJDCJVESIF-JBCDFXQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1782-65-6

CALCULATED PROPERTIES

• Molar Refractivity: 91.0766 cm^3
• Polarizability: 35.38864 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 4.4560165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9971743
• LogD (pH = 7.4): 2.233112
• Log P: 5.077313

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0