(1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol

• ChemBase ID: 304807
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: [C@@]12(CC[C@@H]([C@@](CC[C@@H]3[C@@H]2CC3(C)C)(C1)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)O
• InChI: InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14+,15-/m1/s1
• InChIKey: SFJOMLIUSIKKRA-FUQNVFFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecane-1,9-diol
• IUPAC Traditional name: (1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.0^2,^5]dodecane-1,9-diol
• Synonyms: 1,9-Caryolanediol; 3,6-Caryolanediol

Database IDs

• CAS Number: 155485-76-0

CALCULATED PROPERTIES

• Acid pKa: 14.298008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1962228
• LogD (pH = 7.4): 2.1962225
• Log P: 2.1962228
• Molar Refractivity: 68.0174 cm^3
• Polarizability: 27.407438 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0