[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate

C20H25N2O11- — CID 163150886

About [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 163150886) has the molecular formula C20H25N2O11- and a molecular weight of 469.42 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 163150886
• Molecular Formula: C20H25N2O11-
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.15
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(Oc2cccc(N([O-])O)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C20H25N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-6-14(8-15)22(27)28/h5-8,16-20,27H,9H2,1-4H3,(H,21,23)/q-1
• InChIKey: WEFLSYUECQTZKA-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate (CID 163150886) is [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(Oc2cccc(N([O-])O)c2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is WEFLSYUECQTZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-6-14(8-15)22(27)28/h5-8,16-20,27H,9H2,1-4H3,(H,21,23)/q-1.

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 469.42 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).