[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C26H32N2O11 — CID 90943489

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 90943489) has the molecular formula C26H32N2O11 and a molecular weight of 548.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 90943489
• Molecular Formula: C26H32N2O11
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.20
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n[nH]c2C)cc1
• InChI: InChI=1S/C26H32N2O11/c1-13-20(11-18-7-9-19(33-6)10-8-18)25(28-27-13)39-26-24(37-17(5)32)23(36-16(4)31)22(35-15(3)30)21(38-26)12-34-14(2)29/h7-10,21-24,26H,11-12H2,1-6H3,(H,27,28)/t21-,22-,23+,24-,26?/m1/s1
• InChIKey: NPZDTDIZBPTDMD-HGXYQMEISA-N
• XLogP: 1.78
• TPSA: 161.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
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 [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 90943489) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is COc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n[nH]c2C)cc1.

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

The InChIKey is NPZDTDIZBPTDMD-HGXYQMEISA-N. The full InChI is InChI=1S/C26H32N2O11/c1-13-20(11-18-7-9-19(33-6)10-8-18)25(28-27-13)39-26-24(37-17(5)32)23(36-16(4)31)22(35-15(3)30)21(38-26)12-34-14(2)29/h7-10,21-24,26H,11-12H2,1-6H3,(H,27,28)/t21-,22-,23+,24-,26?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 548.55 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90943489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).