7-phenyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 186468
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c1(c2c(oc(=O)c1)cc1c(c3c(o1)CCCC3)c2)c1ccccc1
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c(c1)c1ccccc1)CCCC4
• InChI: InChI=1S/C21H16O3/c22-21-11-15(13-6-2-1-3-7-13)17-10-16-14-8-4-5-9-18(14)23-19(16)12-20(17)24-21/h1-3,6-7,10-12H,4-5,8-9H2
• InChIKey: NJYFGAXQBMEVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 7-phenyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164242378
• PubChem CID: 854735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5920296
• LogD (pH = 7.4): 4.5920296
• Log P: 4.5920296
• Molar Refractivity: 101.4561 cm^3
• Polarizability: 36.16009 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds