2-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl}phenol

• ChemBase ID: 119207
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: C1(OC2C(C3=CCCCC13)CCCC2)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C1OC2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C19H24O2/c20-17-11-5-3-10-16(17)19-15-9-2-1-7-13(15)14-8-4-6-12-18(14)21-19/h3,5,7,10-11,14-15,18-20H,1-2,4,6,8-9,12H2
• InChIKey: OHGDLAIDNZPIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}phenol
• IUPAC Traditional name: 2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}phenol
• Synonyms: 2-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)phenol

Database IDs

• PubChem SID: 162107417
• PubChem CID: 2828568

CALCULATED PROPERTIES

• Acid pKa: 9.082079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4122143
• LogD (pH = 7.4): 4.4034457
• Log P: 4.4123273
• Molar Refractivity: 84.9014 cm^3
• Polarizability: 33.143158 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true