12,15-dimethyl-14-phenyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 187117
• Molecular Formular: C23H20O3
• Molecular Mass: 344.4031
• Monoisotopic Mass: 344.1412445
• SMILES: c12c3c4c(c(=O)oc3cc(c1c(c(o2)C)c1ccccc1)C)CCCC4
• Canonical SMILES: Cc1cc2oc(=O)c3c(c2c2c1c(c1ccccc1)c(o2)C)CCCC3
• InChI: InChI=1S/C23H20O3/c1-13-12-18-21(16-10-6-7-11-17(16)23(24)26-18)22-19(13)20(14(2)25-22)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: MQOAOPZDGAUPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,15-dimethyl-14-phenyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 12,15-dimethyl-14-phenyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164243027
• PubChem CID: 1757311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4230475
• LogD (pH = 7.4): 5.4230475
• Log P: 5.4230475
• Molar Refractivity: 101.7557 cm^3
• Polarizability: 41.270206 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