(1R,2S,3R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol

• ChemBase ID: 289923
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: O[C@H]1[C@]2(C(C)(C)[C@H](CC2)[C@H]1O)C
• Canonical SMILES: O[C@H]1[C@@H](O)[C@]2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10+/m1/s1
• InChIKey: AYEOSGBMQHXVER-DQUBFYRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
• IUPAC Traditional name: (1R,2S,3R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
• Synonyms: (1R,2S,3R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-diol

Database IDs

• CAS Number: 56614-57-4
• PubChem SID: 180675454
• PubChem CID: 11768995

CALCULATED PROPERTIES

• Acid pKa: 13.528089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.992508
• LogD (pH = 7.4): 0.9925077
• Log P: 0.992508
• Molar Refractivity: 46.5988 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

• Purity: 95+%