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: 189924
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)c1ccc(cc1)C)c3
• Canonical SMILES: Cc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C22H18O3/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/h6-12H,2-5H2,1H3
• InChIKey: ACGHPJAITBCJDL-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(7),10,12(16),14-pentaen-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(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164245834
• PubChem CID: 707767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2234864
• LogD (pH = 7.4): 5.2234864
• Log P: 5.2234864
• Molar Refractivity: 96.606 cm^3
• Polarizability: 39.503307 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