7-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-one

• ChemBase ID: 185903
• Molecular Formular: C12H8O3
• Molecular Mass: 200.19012
• Monoisotopic Mass: 200.04734412
• SMILES: C1(=O)Oc2c3c1ccc(c3ccc2)OC
• Canonical SMILES: COc1ccc2c3c1cccc3OC2=O
• InChI: InChI=1S/C12H8O3/c1-14-9-6-5-8-11-7(9)3-2-4-10(11)15-12(8)13/h2-6H,1H3
• InChIKey: DDZBPKVTRVAZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one
• IUPAC Traditional name: 7-methoxy-2-oxatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-one

Database IDs

• PubChem SID: 164241813
• PubChem CID: 929181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2932408
• LogD (pH = 7.4): 2.2932408
• Log P: 2.2932408
• Molar Refractivity: 54.7163 cm^3
• Polarizability: 22.188267 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds