[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

C25H33N3O11 — CID 75507759

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 75507759) has the molecular formula C25H33N3O11 and a molecular weight of 551.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 75507759
• Molecular Formula: C25H33N3O11
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](Oc2ccc(/C=N/NC(=O)CCCO)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H33N3O11/c1-14(30)27-22-24(37-17(4)33)23(36-16(3)32)20(13-35-15(2)31)39-25(22)38-19-9-7-18(8-10-19)12-26-28-21(34)6-5-11-29/h7-10,12,20,22-25,29H,5-6,11,13H2,1-4H3,(H,27,30)(H,28,34)/b26-12+/t20-,22-,23-,24-,25-/m1/s1
• InChIKey: OQRQGPUEWGKDNB-SCYGXMLSSA-N
• XLogP: -0.06
• TPSA: 188.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 75507759) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](Oc2ccc(/C=N/NC(=O)CCCO)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is OQRQGPUEWGKDNB-SCYGXMLSSA-N. The full InChI is InChI=1S/C25H33N3O11/c1-14(30)27-22-24(37-17(4)33)23(36-16(3)32)20(13-35-15(2)31)39-25(22)38-19-9-7-18(8-10-19)12-26-28-21(34)6-5-11-29/h7-10,12,20,22-25,29H,5-6,11,13H2,1-4H3,(H,27,30)(H,28,34)/b26-12+/t20-,22-,23-,24-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 551.55 g/mol, XLogP of -0.06, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 75507759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).