(1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol

• ChemBase ID: 304779
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)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(CC2)C[C@@]3(C)O
• InChI: InChI=1S/C20H34O2/c1-17(2)10-14(21)11-18(3)15(17)7-8-20-9-13(5-6-16(18)20)19(4,22)12-20/h13-16,21-22H,5-12H2,1-4H3/t13?,14-,15-,16+,18-,19-,20+/m1/s1
• InChIKey: YVJJGMPQYRNACB-QYPSJRDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-7,14-diol
• IUPAC Traditional name: (1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-7,14-diol
• Synonyms: 2,16-Kauranediol

Database IDs

• CAS Number: 34302-37-9

CALCULATED PROPERTIES

• Acid pKa: 19.302542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.261858
• LogD (pH = 7.4): 3.2618582
• Log P: 3.2618582
• Molar Refractivity: 89.2205 cm^3
• Polarizability: 35.891087 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder