methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

• ChemBase ID: 305125
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c([C@@H](C2)O)cc(cc1)C(C)(C)O)C)(C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1
• InChIKey: MRTXWRPVFGYIEY-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• IUPAC Traditional name: methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• Synonyms: Methyl 7,15-dihydroxydehydroabietate

Database IDs

• CAS Number: 155205-65-5

CALCULATED PROPERTIES

• Acid pKa: 14.1698265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3486404
• LogD (pH = 7.4): 3.3486404
• Log P: 3.3486404
• Molar Refractivity: 97.4107 cm^3
• Polarizability: 38.481297 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder