15-(4-methylphenyl)-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: 190565
• Molecular Formular: C22H14O3
• Molecular Mass: 326.34476
• Monoisotopic Mass: 326.09429431
• SMILES: c1(=O)oc2c(c3c1cccc3)cc1c(coc1c2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H14O3/c1-13-6-8-14(9-7-13)19-12-24-20-11-21-17(10-18(19)20)15-4-2-3-5-16(15)22(23)25-21/h2-12H,1H3
• InChIKey: IAGKEBKLMSERDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-methylphenyl)-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: 15-(4-methylphenyl)-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: 164246475
• PubChem CID: 707820

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: 40.375748 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