methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 183307
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H18O7/c1-12(21(23)24-2)28-14-4-5-15-18(10-14)27-11-16(20(15)22)13-3-6-17-19(9-13)26-8-7-25-17/h3-6,9-12H,7-8H2,1-2H3
• InChIKey: SRMAWBNJPJCWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164239217
• PubChem CID: 2917373

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8856711
• LogD (pH = 7.4): 2.8856711
• Log P: 2.8856711
• Molar Refractivity: 98.5084 cm^3
• Polarizability: 38.431637 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds