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

• ChemBase ID: 305222
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)OC)C)(C)C(=O)O
• Canonical SMILES: COC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)(C)C
• InChI: InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1
• InChIKey: QBAITYMIZWFOLG-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• Synonyms: 15-Methoxydehydroabietic acid; Abiesadine N

Database IDs

• CAS Number: 1159913-80-0

CALCULATED PROPERTIES

• Acid pKa: 4.303409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8553307
• LogD (pH = 7.4): 2.116175
• Log P: 5.076684
• Molar Refractivity: 95.8773 cm^3
• Polarizability: 37.60887 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder