[(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase ID: 185034
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)C)C)CO
• Canonical SMILES: OCC12COC(C([C@@H]2C)C(=CC1C)C)C
• InChI: InChI=1S/C13H22O2/c1-8-5-9(2)13(6-14)7-15-11(4)12(8)10(13)3/h5,9-12,14H,6-7H2,1-4H3/t9?,10-,11?,12?,13?/m0/s1
• InChIKey: XECHVXPHGHIOKX-SLVBFOELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC Traditional name: [(9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

Database IDs

• PubChem SID: 164240944
• PubChem CID: 16396163

CALCULATED PROPERTIES

• Acid pKa: 15.012696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6549865
• LogD (pH = 7.4): 1.6549865
• Log P: 1.6549865
• Molar Refractivity: 61.9839 cm^3
• Polarizability: 24.285015 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds