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

• ChemBase ID: 184817
• Molecular Formular: C29H25NO8
• Molecular Mass: 515.5107
• Monoisotopic Mass: 515.15801677
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C)OCc1ccccc1
• InChI: InChI=1S/C29H25NO8/c1-17(30-29(33)36-16-19-6-4-3-5-7-19)28(32)38-21-9-10-22-24(15-21)37-18(2)26(27(22)31)20-8-11-23-25(14-20)35-13-12-34-23/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,33)
• InChIKey: XJOMQUYQLCFICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240727
• PubChem CID: 4359889

CALCULATED PROPERTIES

• Acid pKa: 12.756516
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.46728
• LogD (pH = 7.4): 4.467278
• Log P: 4.46728
• Molar Refractivity: 137.1827 cm^3
• Polarizability: 52.895084 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds