(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

• ChemBase ID: 181603
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: [C@@]12(C([C@](C(=O)O)(CCC2)C)CCc2c1ccc(c2)C(C)C)C
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1
• InChIKey: NFWKVWVWBFBAOV-IPNZSQQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Database IDs

• PubChem SID: 164237513
• PubChem CID: 5316430

CALCULATED PROPERTIES

• Acid pKa: 4.5457826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7499404
• LogD (pH = 7.4): 2.9771657
• Log P: 5.7487645
• Molar Refractivity: 89.444 cm^3
• Polarizability: 35.01113 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds