3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 197089
• Molecular Formular: C29H26O8
• Molecular Mass: 502.51194
• Monoisotopic Mass: 502.16276779
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)c(c2)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccc(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C29H26O8/c1-4-17-12-20-25(15-24(17)37-29(31)19-7-8-22(32-2)26(14-19)33-3)36-16-21(28(20)30)18-6-9-23-27(13-18)35-11-5-10-34-23/h6-9,12-16H,4-5,10-11H2,1-3H3
• InChIKey: GCMVIZJVINDIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164252999
• PubChem CID: 1522789

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.2147436
• LogD (pH = 7.4): 5.2147436
• Log P: 5.2147436
• Molar Refractivity: 135.9345 cm^3
• Polarizability: 52.23225 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds