(1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

• ChemBase ID: 204256
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: [C@@H]12C([C@H](C2)C[C@H]([C@@]1(O)C)O)(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2C[C@@H]([C@@]1(C)O)C2(C)C
• InChI: InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10+/m0/s1
• InChIKey: MOILFCKRQFQVFS-QHOPCYEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• IUPAC Traditional name: (1S,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

Database IDs

• PubChem SID: 164260166
• PubChem CID: 11875864

CALCULATED PROPERTIES

• Acid pKa: 13.601064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8171301
• LogD (pH = 7.4): 0.81712985
• Log P: 0.8171301
• Molar Refractivity: 46.9159 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds