{9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-12-yl}methanol

• ChemBase ID: 182073
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C12(C3C(c4c(O1)cccc4)OCC(C3)(CC2)CO)C
• Canonical SMILES: OCC12COC3C(C2)C(CC1)(C)Oc1c3cccc1
• InChI: InChI=1S/C16H20O3/c1-15-6-7-16(9-17)8-12(15)14(18-10-16)11-4-2-3-5-13(11)19-15/h2-5,12,14,17H,6-10H2,1H3
• InChIKey: JPABUXDNLBKOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-methyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-trien-12-yl}methanol
• IUPAC Traditional name: {9-methyl-8,15-dioxatetracyclo[10.2.2.0^2,^7.0^9,^1^4]hexadeca-2(7),3,5-trien-12-yl}methanol

Database IDs

• PubChem SID: 164237983
• PubChem CID: 2828564

CALCULATED PROPERTIES

• Acid pKa: 15.0388365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8634945
• LogD (pH = 7.4): 1.8634945
• Log P: 1.8634945
• Molar Refractivity: 71.7629 cm^3
• Polarizability: 28.538504 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds