(1R,3R,4R,7R,9S,10R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol

• ChemBase ID: 304750
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(C[C@H]2O)C[C@]([C@@H](CC1)C3)(O)C)C)(C)C)O
• Canonical SMILES: O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@H]3C[C@@]1(C[C@H]2O)C[C@@]3(C)O
• InChI: InChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12?,13-,14-,15+,16-,18+,19-,20-/m1/s1
• InChIKey: MGTDZPRNONHJLG-CPMPWLSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,4R,7R,9S,10R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-3,7,14-triol
• IUPAC Traditional name: (1R,3R,4R,7R,9S,10R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-3,7,14-triol
• Synonyms: 2,6,16-Kauranetriol

Database IDs

• CAS Number: 41530-90-9

CALCULATED PROPERTIES

• Acid pKa: 19.30243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9530926
• LogD (pH = 7.4): 1.9530934
• Log P: 1.9530934
• Molar Refractivity: 90.813 cm^3
• Polarizability: 36.50727 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder