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

• ChemBase ID: 131312
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C[C@@]1([C@H]2C[C@H](C2(C)C)C[C@H]1O)O
• 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-OORONAJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• IUPAC Traditional name: (1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• Synonyms: (1S,2S,3R,5S)-(+)-2,3-Pinanediol; (+)-2-羟基异松蒎醇; (1S,2S,3R,5S)-2,6,6-三甲基双环[3.1.1]庚烷-2,3-二醇; (1S,2S,3R,5S)-(+)-2,3-蒎烷二醇

Database IDs

• CAS Number: 18680-27-8
• MDL Number: MFCD00077851
• Beilstein Number: 1853591
• PubChem SID: 162225590
• PubChem CID: 10219606

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

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter