(2S,4aS,10aR)-1,1,4a-trimethyl-8-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol

• ChemBase ID: 305041
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(c1c(CC2)c(c(cc1)O)C(C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1C(C)C)O)C
• InChI: InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1
• InChIKey: NORGIWDZGWMMGU-ABSDTBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aS,10aR)-1,1,4a-trimethyl-8-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol
• IUPAC Traditional name: (2S,4aS,10aR)-8-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
• Synonyms: 3-Hydroxytotarol; Totaradiol

Database IDs

• CAS Number: 3772-56-3

CALCULATED PROPERTIES

• Acid pKa: 10.766926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0226936
• LogD (pH = 7.4): 5.02251
• Log P: 5.0226955
• Molar Refractivity: 91.2232 cm^3
• Polarizability: 35.651455 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder