15-(4-chlorophenyl)-11-methyl-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: 187191
• Molecular Formular: C22H13ClO3
• Molecular Mass: 360.78982
• Monoisotopic Mass: 360.05532196
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H13ClO3/c1-12-20-18(19(11-25-20)13-6-8-14(23)9-7-13)10-17-15-4-2-3-5-16(15)22(24)26-21(12)17/h2-11H,1H3
• InChIKey: MSZFPMWPGRTGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-chlorophenyl)-11-methyl-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-(4-chlorophenyl)-11-methyl-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: 164243101
• PubChem CID: 1757367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.849142
• LogD (pH = 7.4): 5.849142
• Log P: 5.849142
• Molar Refractivity: 100.7624 cm^3
• Polarizability: 42.142582 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