11-methyl-15-(4-methylphenyl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 190288
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C23H20O3/c1-13-7-9-15(10-8-13)20-12-25-21-14(2)22-18(11-19(20)21)16-5-3-4-6-17(16)23(24)26-22/h7-12H,3-6H2,1-2H3
• InChIKey: OPQRHKHFEPXXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-15-(4-methylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 11-methyl-15-(4-methylphenyl)-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164246198
• PubChem CID: 707766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7369075
• LogD (pH = 7.4): 5.7369075
• Log P: 5.7369075
• Molar Refractivity: 101.6472 cm^3
• Polarizability: 41.269688 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