[(1S,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase ID: 185444
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: [C@@]12(C[C@H](C(=CC1C)C)C(OC2)C)CO
• Canonical SMILES: OC[C@]12COC([C@H](C1)C(=CC2C)C)C
• InChI: InChI=1S/C12H20O2/c1-8-4-9(2)12(6-13)5-11(8)10(3)14-7-12/h4,9-11,13H,5-7H2,1-3H3/t9?,10?,11-,12+/m1/s1
• InChIKey: CSVKZAMGXWYMRQ-HCWSGVFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC Traditional name: [(1S,5R)-4,6,8-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

Database IDs

• PubChem SID: 164241354
• PubChem CID: 16396292

CALCULATED PROPERTIES

• Acid pKa: 15.020741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3679674
• LogD (pH = 7.4): 1.3679674
• Log P: 1.3679674
• Molar Refractivity: 57.4353 cm^3
• Polarizability: 22.4425 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 4 Stereoisomers
• Classification: Rare Derivatives of Natural Compounds