15-(2H-1,3-benzodioxol-5-yl)-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: 187387
• Molecular Formular: C22H12O5
• Molecular Mass: 356.32768
• Monoisotopic Mass: 356.06847348
• SMILES: c1(c2c(oc1)cc1c(c3c(c(=O)o1)cccc3)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H12O5/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/h1-10H,11H2
• InChIKey: OAPZPQRYFIFCSY-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),2,4,6,10,12(16),14-heptaen-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),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164243297
• PubChem CID: 988679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.35491
• LogD (pH = 7.4): 4.35491
• Log P: 4.35491
• Molar Refractivity: 96.6833 cm^3
• Polarizability: 40.94731 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds