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

• ChemBase ID: 181834
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCC)C)CO
• Canonical SMILES: CCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)CO
• InChI: InChI=1S/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3/t12?,13-,14?,15?,16+/m1/s1
• InChIKey: IBXIFLWBHMUGQF-LXOMYOHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237744
• PubChem CID: 16395299

CALCULATED PROPERTIES

• Acid pKa: 15.012696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0666463
• LogD (pH = 7.4): 3.0666463
• Log P: 3.0666463
• Molar Refractivity: 75.7099 cm^3
• Polarizability: 29.815668 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds