[(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate

C15H19N3O8 — CID 134983780

About [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate

[(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate (PubChem CID 134983780) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate
• PubChem CID: 134983780
• Molecular Formula: C15H19N3O8
• Molecular Weight: 369.33 g/mol
• Exact Mass: 369.12
• IUPAC Name: [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cccn2)/C(=N\O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C15H19N3O8/c1-8(19)23-7-11-13(24-9(2)20)14(25-10(3)21)12(17-22)15(26-11)18-6-4-5-16-18/h4-6,11,13-15,22H,7H2,1-3H3/b17-12-/t11-,13-,14-,15-/m1/s1
• InChIKey: ZQMFEHJVYVHGNQ-HEOIWBQBSA-N
• XLogP: 0.04
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.33
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate (CID 134983780) is [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cccn2)/C(=N\O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate?

The InChIKey is ZQMFEHJVYVHGNQ-HEOIWBQBSA-N. The full InChI is InChI=1S/C15H19N3O8/c1-8(19)23-7-11-13(24-9(2)20)14(25-10(3)21)12(17-22)15(26-11)18-6-4-5-16-18/h4-6,11,13-15,22H,7H2,1-3H3/b17-12-/t11-,13-,14-,15-/m1/s1.

What are the key properties of [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate?

[(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate has a molecular weight of 369.33 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5Z,6R)-3,4-diacetyloxy-5-hydroxyimino-6-pyrazol-1-yloxan-2-yl]methyl acetate is sourced from PubChem (CID 134983780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).