6,7-dimethoxy-3-({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}amino)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 201923
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc2c(c3c(o2)cccc3)cc1OC
• Canonical SMILES: COc1cc2c(cc1NC1OC(=O)c3c1ccc(c3OC)OC)oc1c2cccc1
• InChI: InChI=1S/C23H19NO6/c1-26-17-9-8-13-20(21(17)28-3)23(25)30-22(13)24-15-11-18-14(10-19(15)27-2)12-6-4-5-7-16(12)29-18/h4-11,22,24H,1-3H3
• InChIKey: LDSRSSNPXDMHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}amino)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}amino)-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164257833
• PubChem CID: 4367400

CALCULATED PROPERTIES

• Acid pKa: 9.860504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8332965
• LogD (pH = 7.4): 3.831888
• Log P: 3.8333147
• Molar Refractivity: 110.2167 cm^3
• Polarizability: 44.1841 Å^3
• Polar Surface Area: 79.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds