methyl (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]propanoate

• ChemBase ID: 184765
• Molecular Formular: C24H23NO7
• Molecular Mass: 437.44192
• Monoisotopic Mass: 437.14745208
• SMILES: c1(c(=O)c2c(c3CN(COc3cc2)[C@H](C(=O)OC)C)oc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](N1COc2c(C1)c1oc(C)c(c(=O)c1cc2)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H23NO7/c1-13(24(27)28-3)25-11-17-18(31-12-25)7-5-16-22(26)21(14(2)32-23(16)17)15-4-6-19-20(10-15)30-9-8-29-19/h4-7,10,13H,8-9,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: LRQIPKFGPABTRX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]propanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]propanoate

Database IDs

• PubChem SID: 164240675
• PubChem CID: 1788019

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9676654
• LogD (pH = 7.4): 2.967716
• Log P: 2.9677167
• Molar Refractivity: 115.7107 cm^3
• Polarizability: 44.73962 Å^3
• Polar Surface Area: 83.53 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds