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

• ChemBase ID: 180921
• Molecular Formular: C28H23NO8
• Molecular Mass: 501.48412
• Monoisotopic Mass: 501.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCNC(=O)OCc1ccccc1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H23NO8/c30-26(10-11-29-28(32)36-16-18-4-2-1-3-5-18)37-20-7-8-21-24(15-20)35-17-22(27(21)31)19-6-9-23-25(14-19)34-13-12-33-23/h1-9,14-15,17H,10-13,16H2,(H,29,32)
• InChIKey: GLONMXCBEQLARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236831
• PubChem CID: 1747739

CALCULATED PROPERTIES

• Acid pKa: 14.371774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9334557
• LogD (pH = 7.4): 3.9334555
• Log P: 3.9334557
• Molar Refractivity: 131.5691 cm^3
• Polarizability: 51.060455 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds