4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

• ChemBase ID: 181338
• Molecular Formular: C29H23N3O9
• Molecular Mass: 557.50762
• Monoisotopic Mass: 557.14342933
• SMILES: n1(C2C(C(C(O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)[nH]c(=O)cn1
• Canonical SMILES: O=c1cnn(c(=O)[nH]1)C1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H23N3O9/c33-22-16-30-32(29(37)31-22)25-24(41-28(36)20-14-8-3-9-15-20)23(40-27(35)19-12-6-2-7-13-19)21(39-25)17-38-26(34)18-10-4-1-5-11-18/h1-16,21,23-25H,17H2,(H,31,33,37)
• InChIKey: SRPSJMLVXZRXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate
• IUPAC Traditional name: 4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-(3,5-dioxo-4H-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

Database IDs

• PubChem SID: 164237248
• PubChem CID: 4310690

CALCULATED PROPERTIES

• Acid pKa: 7.781108
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.0916524
• LogD (pH = 7.4): 4.9449444
• Log P: 5.093894
• Molar Refractivity: 140.0842 cm^3
• Polarizability: 54.4935 Å^3
• Polar Surface Area: 149.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds