3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 196441
• 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)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccc(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26O8/c1-4-5-18-12-20-25(15-24(18)37-29(31)19-7-8-22(32-2)26(14-19)33-3)36-16-21(28(20)30)17-6-9-23-27(13-17)35-11-10-34-23/h6-9,12-16H,4-5,10-11H2,1-3H3
• InChIKey: PMBWJMOKZDTMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164252351
• PubChem CID: 1285273

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.5993524
• LogD (pH = 7.4): 5.5993524
• Log P: 5.5993524
• Molar Refractivity: 135.6701 cm^3
• Polarizability: 52.2319 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds