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

• ChemBase ID: 186504
• Molecular Formular: C21H14O5
• Molecular Mass: 346.33286
• Monoisotopic Mass: 346.08412355
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)c1cc2c(OCO2)cc1)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14O5/c22-21-13-3-1-2-12(13)14-7-15-16(9-23-18(15)8-19(14)26-21)11-4-5-17-20(6-11)25-10-24-17/h4-9H,1-3,10H2
• InChIKey: HJOFPQFQONWRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(2H-1,3-benzodioxol-5-yl)-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)-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: 164242414
• PubChem CID: 933047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8887298
• LogD (pH = 7.4): 3.8887298
• Log P: 3.8887298
• Molar Refractivity: 92.7307 cm^3
• Polarizability: 38.28595 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