11-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 186388
• Molecular Formular: C22H14O3
• Molecular Mass: 326.34476
• Monoisotopic Mass: 326.09429431
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: Cc1c2occ(c2cc2c1oc(=O)c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C22H14O3/c1-13-20-18(19(12-24-20)14-7-3-2-4-8-14)11-17-15-9-5-6-10-16(15)22(23)25-21(13)17/h2-12H,1H3
• InChIKey: LJNODJLDIGQHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 11-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164242298
• PubChem CID: 707810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2450976
• LogD (pH = 7.4): 5.2450976
• Log P: 5.2450976
• Molar Refractivity: 95.9576 cm^3
• Polarizability: 40.377438 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds