8-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 226516
• Molecular Formular: C23H19NO7
• Molecular Mass: 421.39946
• Monoisotopic Mass: 421.11615195
• SMILES: c1(C2=Cc3c(c4c(cc3CCN2C)OCO4)OC)c2c(oc(=O)c1)cc1c(c2)OCO1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C23H19NO7/c1-24-4-3-12-5-20-23(30-11-29-20)22(26-2)13(12)6-16(24)14-8-21(25)31-17-9-19-18(7-15(14)17)27-10-28-19/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: YRCRCYLBTBHYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164282426
• PubChem CID: 71753681

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8568257
• LogD (pH = 7.4): 2.4464545
• Log P: 2.4627585
• Molar Refractivity: 111.1699 cm^3
• Polarizability: 42.1632 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds