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

C35H39F3N2O11 — CID 90721740

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 90721740) has the molecular formula C35H39F3N2O11 and a molecular weight of 720.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-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-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 90721740
• Molecular Formula: C35H39F3N2O11
• Molecular Weight: 720.69 g/mol
• Exact Mass: 720.25
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(CCCOCc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H39F3N2O11/c1-20(41)46-19-28-29(47-21(2)42)30(48-22(3)43)31(49-23(4)44)34(50-28)51-33-27(32(39-40-33)35(36,37)38)17-25-14-12-24(13-15-25)11-8-16-45-18-26-9-6-5-7-10-26/h5-7,9-10,12-15,28-31,34H,8,11,16-19H2,1-4H3,(H,39,40)/t28-,29-,30+,31-,34?/m1/s1
• InChIKey: UPMMVVICXXMDCQ-GYNNQMKTSA-N
• XLogP: 4.63
• TPSA: 161.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.69
LogP ≤ 5	4.63
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-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-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 90721740) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-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-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-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-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(CCCOCc3ccccc3)cc2)[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-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is UPMMVVICXXMDCQ-GYNNQMKTSA-N. The full InChI is InChI=1S/C35H39F3N2O11/c1-20(41)46-19-28-29(47-21(2)42)30(48-22(3)43)31(49-23(4)44)34(50-28)51-33-27(32(39-40-33)35(36,37)38)17-25-14-12-24(13-15-25)11-8-16-45-18-26-9-6-5-7-10-26/h5-7,9-10,12-15,28-31,34H,8,11,16-19H2,1-4H3,(H,39,40)/t28-,29-,30+,31-,34?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[4-[[4-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 720.69 g/mol, XLogP of 4.63, 15 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-(3-phenylmethoxypropyl)phenyl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90721740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).