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

• ChemBase ID: 184307
• Molecular Formular: C24H23NO8
• Molecular Mass: 453.44132
• Monoisotopic Mass: 453.1423667
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H23NO8/c1-24(2,3)33-23(28)25-12-21(26)32-15-5-6-16-19(11-15)31-13-17(22(16)27)14-4-7-18-20(10-14)30-9-8-29-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,28)
• InChIKey: ACKSFRJZZHEUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240217
• PubChem CID: 1556871

CALCULATED PROPERTIES

• Acid pKa: 12.706235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0259295
• LogD (pH = 7.4): 3.0259275
• Log P: 3.0259295
• Molar Refractivity: 116.0627 cm^3
• Polarizability: 45.192253 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds