11-methyl-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: 186217
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C22H18O3/c1-13-20-18(19(12-24-20)14-7-3-2-4-8-14)11-17-15-9-5-6-10-16(15)22(23)25-21(13)17/h2-4,7-8,11-12H,5-6,9-10H2,1H3
• InChIKey: NMUIPEPEIZBBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-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: 11-methyl-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: 164242127
• PubChem CID: 798905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2234864
• LogD (pH = 7.4): 5.2234864
• Log P: 5.2234864
• Molar Refractivity: 96.606 cm^3
• Polarizability: 39.505188 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