[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate

C32H35FN2O10 — CID 71477513

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(F)cc3)n(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H35FN2O10/c1-17(2)22-9-13-25(14-10-22)35-26(23-7-11-24(33)12-8-23)15-28(34-35)45-32-31(43-21(6)39)30(42-20(5)38)29(41-19(4)37)27(44-32)16-40-18(3)36/h7-15,17,27,29-32H,16H2,1-6H3/t27-,29-,30+,31-,32+/m1/s1
InChIKeyHJEQQNDRIAIHBX-ICLVLUFYSA-N
MW626.63 g/mol
LogP4.26
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71477513) has the molecular formula C32H35FN2O10 and a molecular weight of 626.63 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID71477513
Molecular FormulaC32H35FN2O10
Molecular Weight626.63 g/mol
Exact Mass626.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(F)cc3)n(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H35FN2O10/c1-17(2)22-9-13-25(14-10-22)35-26(23-7-11-24(33)12-8-23)15-28(34-35)45-32-31(43-21(6)39)30(42-20(5)38)29(41-19(4)37)27(44-32)16-40-18(3)36/h7-15,17,27,29-32H,16H2,1-6H3/t27-,29-,30+,31-,32+/m1/s1
InChIKeyHJEQQNDRIAIHBX-ICLVLUFYSA-N
XLogP4.26
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 71477513) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3ccc(F)cc3)n(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HJEQQNDRIAIHBX-ICLVLUFYSA-N. The full InChI is InChI=1S/C32H35FN2O10/c1-17(2)22-9-13-25(14-10-22)35-26(23-7-11-24(33)12-8-23)15-28(34-35)45-32-31(43-21(6)39)30(42-20(5)38)29(41-19(4)37)27(44-32)16-40-18(3)36/h7-15,17,27,29-32H,16H2,1-6H3/t27-,29-,30+,31-,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 626.63 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)pyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).