2-methyl-7-phenyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

• ChemBase ID: 187016
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c(c3c(o1)CCCC3)cc1c(c2C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(c(c1)c1ccccc1)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C22H18O3/c1-13-21-17(15-9-5-6-10-19(15)24-21)11-18-16(12-20(23)25-22(13)18)14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10H2,1H3
• InChIKey: GAXOTFQMPVZJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-phenyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one
• IUPAC Traditional name: 2-methyl-7-phenyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1,3(8),6,9,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164242926
• PubChem CID: 854723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1054506
• LogD (pH = 7.4): 5.1054506
• Log P: 5.1054506
• Molar Refractivity: 106.4973 cm^3
• Polarizability: 37.92779 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