15-(2H-1,3-benzodioxol-5-yl)-11-methyl-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: 186564
• Molecular Formular: C23H14O5
• Molecular Mass: 370.35426
• Monoisotopic Mass: 370.08412355
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)occ1c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1c2occ(c2cc2c1oc(=O)c1c2cccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H14O5/c1-12-21-17(9-16-14-4-2-3-5-15(14)23(24)28-22(12)16)18(10-25-21)13-6-7-19-20(8-13)27-11-26-19/h2-10H,11H2,1H3
• InChIKey: DCMYJFQFDQJLJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(2H-1,3-benzodioxol-5-yl)-11-methyl-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)-11-methyl-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: 164242474
• PubChem CID: 1801676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.868331
• LogD (pH = 7.4): 4.868331
• Log P: 4.868331
• Molar Refractivity: 101.7245 cm^3
• Polarizability: 42.713768 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