[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate

C17H17F3N2O6 — CID 174231530

IUPAC[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C17H17F3N2O6/c1-7(23)27-6-12-15(24)14(16(25)17(26)28-12)22-5-9(4-21-22)8-2-10(18)13(20)11(19)3-8/h2-5,12,14-17,24-26H,6H2,1H3/t12-,14+,15+,16-,17?/m1/s1
InChIKeyKOGOFGWJUYINHD-FRPJXRBSSA-N
MW402.33 g/mol
LogP0.51
Rot. Bonds4

About [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 174231530) has the molecular formula C17H17F3N2O6 and a molecular weight of 402.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID174231530
Molecular FormulaC17H17F3N2O6
Molecular Weight402.33 g/mol
Exact Mass402.10
IUPAC Name[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C17H17F3N2O6/c1-7(23)27-6-12-15(24)14(16(25)17(26)28-12)22-5-9(4-21-22)8-2-10(18)13(20)11(19)3-8/h2-5,12,14-17,24-26H,6H2,1H3/t12-,14+,15+,16-,17?/m1/s1
InChIKeyKOGOFGWJUYINHD-FRPJXRBSSA-N
XLogP0.51
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate (CID 174231530) is [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is KOGOFGWJUYINHD-FRPJXRBSSA-N. The full InChI is InChI=1S/C17H17F3N2O6/c1-7(23)27-6-12-15(24)14(16(25)17(26)28-12)22-5-9(4-21-22)8-2-10(18)13(20)11(19)3-8/h2-5,12,14-17,24-26H,6H2,1H3/t12-,14+,15+,16-,17?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 402.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 174231530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).