15-phenyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 186289
• Molecular Formular: C21H12O3
• Molecular Mass: 312.31818
• Monoisotopic Mass: 312.07864424
• SMILES: c1(=O)oc2c(c3c1cccc3)cc1c(coc1c2)c1ccccc1
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H12O3/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/h1-12H
• InChIKey: UMXAXPNBOLWNDT-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),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164242199
• PubChem CID: 707803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.731676
• LogD (pH = 7.4): 4.731676
• Log P: 4.731676
• Molar Refractivity: 90.9164 cm^3
• Polarizability: 38.613506 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