[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate

C24H28N2O10 — CID 146424076

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28N2O10/c1-13-11-20(26(25-13)18-9-7-6-8-10-18)36-24-23(34-17(5)30)22(33-16(4)29)21(32-15(3)28)19(35-24)12-31-14(2)27/h6-11,19,21-24H,12H2,1-5H3/t19-,21-,22+,23-,24?/m1/s1
InChIKeySINXLZTXUCRGNW-KKEQRHKBSA-N
MW504.49 g/mol
LogP1.64
Rot. Bonds8

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 146424076) has the molecular formula C24H28N2O10 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID146424076
Molecular FormulaC24H28N2O10
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H28N2O10/c1-13-11-20(26(25-13)18-9-7-6-8-10-18)36-24-23(34-17(5)30)22(33-16(4)29)21(32-15(3)28)19(35-24)12-31-14(2)27/h6-11,19,21-24H,12H2,1-5H3/t19-,21-,22+,23-,24?/m1/s1
InChIKeySINXLZTXUCRGNW-KKEQRHKBSA-N
XLogP1.64
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 51.64
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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Related Compounds

5,6-Dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate
CID 71451650
Pyrazole, 5-(2,3-epoxypropoxy)-3-methyl-1-phenyl-
CID 203735
(5-Methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
CID 71449837
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxane-2-carboxylic acid
CID 154699760
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(4-fluorophenyl)-1-phenylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 71477663
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 68336524
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methylpyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 68439239
[(3S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904610
[(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
Norantipyrine glucuronide
CID 6455497
[(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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 71477664

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate (CID 146424076) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)[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-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is SINXLZTXUCRGNW-KKEQRHKBSA-N. The full InChI is InChI=1S/C24H28N2O10/c1-13-11-20(26(25-13)18-9-7-6-8-10-18)36-24-23(34-17(5)30)22(33-16(4)29)21(32-15(3)28)19(35-24)12-31-14(2)27/h6-11,19,21-24H,12H2,1-5H3/t19-,21-,22+,23-,24?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 504.49 g/mol, XLogP of 1.64, 8 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-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 146424076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).