[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate

C24H28N2O10 — CID 78210278

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate (PubChem CID 78210278) has the molecular formula C24H28N2O10 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 78210278
• Molecular Formula: C24H28N2O10
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.17
• IUPAC Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OCc2cnn(-c3ccccc3)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H28N2O10/c1-14(27)31-13-20-21(33-15(2)28)22(34-16(3)29)23(35-17(4)30)24(36-20)32-12-18-10-25-26(11-18)19-8-6-5-7-9-19/h5-11,20-24H,12-13H2,1-4H3/t20-,21-,22+,23-,24-/m0/s1
• InChIKey: QKLFBOHMNYAGNC-LKTXNROYSA-N
• XLogP: 1.47
• TPSA: 141.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate (CID 78210278) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OCc2cnn(-c3ccccc3)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate?

The InChIKey is QKLFBOHMNYAGNC-LKTXNROYSA-N. The full InChI is InChI=1S/C24H28N2O10/c1-14(27)31-13-20-21(33-15(2)28)22(34-16(3)29)23(35-17(4)30)24(36-20)32-12-18-10-25-26(11-18)19-8-6-5-7-9-19/h5-11,20-24H,12-13H2,1-4H3/t20-,21-,22+,23-,24-/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate has a molecular weight of 504.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 78210278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).