(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

• ChemBase ID: 305973
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1CC([C@H]2[C@](C1)(c1c(C(=O)C2)cc(c(c1)O)C(C)C)C)(C)C
• Canonical SMILES: O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C
• InChI: InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
• InChIKey: IPEHJNRNYPOFII-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one
• IUPAC Traditional name: (4aS,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• Synonyms: Sugiol

Database IDs

• CAS Number: 511-05-7

CALCULATED PROPERTIES

• Acid pKa: 8.1935835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1082587
• LogD (pH = 7.4): 5.044806
• Log P: 5.1091313
• Molar Refractivity: 90.4942 cm^3
• Polarizability: 35.23771 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5