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

C33H37FN2O10 — CID 90928293

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C33H37FN2O10/c1-7-23-8-10-24(11-9-23)16-27-18(2)36(26-14-12-25(34)13-15-26)35-32(27)46-33-31(44-22(6)40)30(43-21(5)39)29(42-20(4)38)28(45-33)17-41-19(3)37/h8-15,28-31,33H,7,16-17H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1
InChIKeyCRWWZCAXXYXALJ-PTIDGSBYSA-N
MW640.66 g/mol
LogP3.93
Rot. Bonds11

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 90928293) has the molecular formula C33H37FN2O10 and a molecular weight of 640.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID90928293
Molecular FormulaC33H37FN2O10
Molecular Weight640.66 g/mol
Exact Mass640.24
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C33H37FN2O10/c1-7-23-8-10-24(11-9-23)16-27-18(2)36(26-14-12-25(34)13-15-26)35-32(27)46-33-31(44-22(6)40)30(43-21(5)39)29(42-20(4)38)28(45-33)17-41-19(3)37/h8-15,28-31,33H,7,16-17H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1
InChIKeyCRWWZCAXXYXALJ-PTIDGSBYSA-N
XLogP3.93
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate (CID 90928293) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is CCc1ccc(Cc2c(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)nn(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is CRWWZCAXXYXALJ-PTIDGSBYSA-N. The full InChI is InChI=1S/C33H37FN2O10/c1-7-23-8-10-24(11-9-23)16-27-18(2)36(26-14-12-25(34)13-15-26)35-32(27)46-33-31(44-22(6)40)30(43-21(5)39)29(42-20(4)38)28(45-33)17-41-19(3)37/h8-15,28-31,33H,7,16-17H2,1-6H3/t28-,29-,30+,31-,33?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 640.66 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 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-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90928293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).