15-(2H-1,3-benzodioxol-5-yl)-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 187322
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)c1cc2c(OCO2)cc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H16O5/c23-22-14-4-2-1-3-13(14)15-8-16-17(10-24-19(16)9-20(15)27-22)12-5-6-18-21(7-12)26-11-25-18/h5-10H,1-4,11H2
• InChIKey: NJXPFMUHVVCBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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: 164243232
• PubChem CID: 988683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.333298
• LogD (pH = 7.4): 4.333298
• Log P: 4.333298
• Molar Refractivity: 97.3317 cm^3
• Polarizability: 40.13014 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds