6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 183183
• Molecular Formular: C31H31NO7
• Molecular Mass: 529.58034
• Monoisotopic Mass: 529.21005234
• SMILES: C1(C(C(OC2C1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC2C(C1OC(=O)/C=C/c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C31H31NO7/c1-21(33)32-27-29(38-26(34)18-17-22-11-5-2-6-12-22)28-25(20-36-30(39-28)24-15-9-4-10-16-24)37-31(27)35-19-23-13-7-3-8-14-23/h2-18,25,27-31H,19-20H2,1H3,(H,32,33)/b18-17+
• InChIKey: VEZGFKFCQCNKSR-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164239093
• PubChem CID: 5848221

CALCULATED PROPERTIES

• Acid pKa: 12.495349
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.345995
• LogD (pH = 7.4): 5.345992
• Log P: 5.345995
• Molar Refractivity: 142.8398 cm^3
• Polarizability: 56.56755 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds