14-(2H-1,3-benzodioxol-5-yl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 187342
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3occ(c3cc2c2c1CCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H16O5/c1-11-20-16(8-15-13-3-2-4-14(13)22(23)27-21(11)15)17(9-24-20)12-5-6-18-19(7-12)26-10-25-18/h5-9H,2-4,10H2,1H3
• InChIKey: AQNIILQKLFKRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2H-1,3-benzodioxol-5-yl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-(2H-1,3-benzodioxol-5-yl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164243252
• PubChem CID: 1764568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.402151
• LogD (pH = 7.4): 4.402151
• Log P: 4.402151
• Molar Refractivity: 97.7719 cm^3
• Polarizability: 40.05207 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