2-{8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenol

• ChemBase ID: 181517
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: C1(C2C(=CCC(C2)CO1)C)c1c(O)cccc1
• Canonical SMILES: CC1=CCC2CC1C(OC2)c1ccccc1O
• InChI: InChI=1S/C15H18O2/c1-10-6-7-11-8-13(10)15(17-9-11)12-4-2-3-5-14(12)16/h2-6,11,13,15-16H,7-9H2,1H3
• InChIKey: QDUXDTPWUQTGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenol
• IUPAC Traditional name: 2-{8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenol

Database IDs

• PubChem SID: 164237427
• PubChem CID: 3094326

CALCULATED PROPERTIES

• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.082226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0477057
• LogD (pH = 7.4): 3.0389397
• Log P: 3.0478184
• Molar Refractivity: 68.5588 cm^3
• Polarizability: 26.499048 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds