[(1S,2S,3S,4R)-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-yl]methanol

• ChemBase ID: 148638
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1C[C@H]2C=C[C@@H]1[C@@H]([C@H]2CO)CO
• Canonical SMILES: OC[C@H]1[C@@H]2CC[C@H]([C@@H]1CO)C=C2
• InChI: InChI=1S/C10H16O2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h1-2,7-12H,3-6H2/t7-,8+,9-,10-/m0/s1
• InChIKey: FYTVZXRDKATZTF-JXUBOQSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S,3S,4R)-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-yl]methanol
• IUPAC Traditional name: [(1S,2S,3S,4R)-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-yl]methanol
• Synonyms: (2-endo,3-exo)-Bicyclo[2.2.2]oct-5-ene-2,3-dimethanol; (2-endo,3-exo)-二环[2.2.2]辛-5-烯-2,3-二甲醇

Database IDs

• CAS Number: 59532-19-3
• MDL Number: MFCD00213557
• PubChem SID: 162242813
• PubChem CID: 12892641

CALCULATED PROPERTIES

• Acid pKa: 15.137922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27239105
• LogD (pH = 7.4): 0.27239102
• Log P: 0.27239105
• Molar Refractivity: 48.8182 cm^3
• Polarizability: 18.687645 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H16O2