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]-3-methylbutanoate

• ChemBase ID: 184872
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(=O)c2c(c3CN(COc3cc2)[C@H](C(=O)OC)C(C)C)oc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](N1COc2c(C1)c1oc(C)c(c(=O)c1cc2)c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C26H27NO7/c1-14(2)23(26(29)30-4)27-12-18-19(33-13-27)8-6-17-24(28)22(15(3)34-25(17)18)16-5-7-20-21(11-16)32-10-9-31-20/h5-8,11,14,23H,9-10,12-13H2,1-4H3/t23-/m0/s1
• InChIKey: JRTAQOGBXFUFTP-QHCPKHFHSA-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]-3-methylbutanoate
• 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]-3-methylbutanoate

Database IDs

• PubChem SID: 164240782
• PubChem CID: 1788097

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8549926
• LogD (pH = 7.4): 3.855209
• Log P: 3.855212
• Molar Refractivity: 124.7063 cm^3
• Polarizability: 48.41042 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds