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

• ChemBase ID: 186071
• Molecular Formular: C21H16O3
• Molecular Mass: 316.34994
• Monoisotopic Mass: 316.10994437
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)c1ccccc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C21H16O3/c22-21-15-9-5-4-8-14(15)16-10-17-18(13-6-2-1-3-7-13)12-23-19(17)11-20(16)24-21/h1-3,6-7,10-12H,4-5,8-9H2
• InChIKey: PQMCOYZAEROLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-phenyl-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-phenyl-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: 164241981
• PubChem CID: 798955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.710065
• LogD (pH = 7.4): 4.710065
• Log P: 4.710065
• Molar Refractivity: 91.5648 cm^3
• Polarizability: 37.73884 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