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

C33H33F5N2O11 — CID 91553875

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 91553875) has the molecular formula C33H33F5N2O11 and a molecular weight of 728.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 91553875
• Molecular Formula: C33H33F5N2O11
• Molecular Weight: 728.62 g/mol
• Exact Mass: 728.20
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(F)(F)C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H33F5N2O11/c1-17(41)45-16-25-26(47-18(2)42)27(48-19(3)43)28(49-20(4)44)31(50-25)51-30-23(29(39-40-30)32(34,35)33(36,37)38)14-22-12-8-9-13-24(22)46-15-21-10-6-5-7-11-21/h5-13,25-28,31H,14-16H2,1-4H3,(H,39,40)/t25-,26-,27+,28-,31?/m1/s1
• InChIKey: SHGDWBHMBBQCFJ-MIZCYEMTSA-N
• XLogP: 4.70
• TPSA: 161.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 91553875) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)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-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(F)(F)C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is SHGDWBHMBBQCFJ-MIZCYEMTSA-N. The full InChI is InChI=1S/C33H33F5N2O11/c1-17(41)45-16-25-26(47-18(2)42)27(48-19(3)43)28(49-20(4)44)31(50-25)51-30-23(29(39-40-30)32(34,35)33(36,37)38)14-22-12-8-9-13-24(22)46-15-21-10-6-5-7-11-21/h5-13,25-28,31H,14-16H2,1-4H3,(H,39,40)/t25-,26-,27+,28-,31?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 728.62 g/mol, XLogP of 4.70, 13 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-[[5-(1,1,2,2,2-pentafluoroethyl)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91553875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).