14-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),11,14,16-pentaen-8-one

• ChemBase ID: 186491
• Molecular Formular: C22H18O3
• Molecular Mass: 330.37652
• Monoisotopic Mass: 330.12559444
• SMILES: c12c(c(oc1cc1c(c3c(c(=O)o1)CCCC3)c2)C)c1ccccc1
• Canonical SMILES: Cc1oc2c(c1c1ccccc1)cc1c(c2)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C22H18O3/c1-13-21(14-7-3-2-4-8-14)18-11-17-15-9-5-6-10-16(15)22(23)25-19(17)12-20(18)24-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3
• InChIKey: UDOKCFBPGJSCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2(7),11,14,16-pentaen-8-one
• IUPAC Traditional name: 14-methyl-15-phenyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2(7),11,14,16-pentaen-8-one

Database IDs

• PubChem SID: 164242401
• PubChem CID: 707693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.909626
• LogD (pH = 7.4): 4.909626
• Log P: 4.909626
• Molar Refractivity: 96.7145 cm^3
• Polarizability: 39.502525 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