(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

• ChemBase ID: 119501
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: [C@@]12(C([C@@](C(=O)O)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: C=C1CCC2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
• InChIKey: ZQHJXKYYELWEOK-NGWLPYQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
• Synonyms: (1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid

Database IDs

• PubChem SID: 162107629
• PubChem CID: 12309029

CALCULATED PROPERTIES

• Acid pKa: 4.9583945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.484395
• LogD (pH = 7.4): 2.7261736
• Log P: 5.1352468
• Molar Refractivity: 90.0041 cm^3
• Polarizability: 35.38864 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds