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

C22H26N2O8 — CID 146422866

IUPAC[(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26N2O8/c1-13-10-20(24(23-13)17-8-6-5-7-9-17)32-21-11-18(29-15(3)26)22(30-16(4)27)19(31-21)12-28-14(2)25/h5-10,18-19,21-22H,11-12H2,1-4H3/t18-,19-,21?,22+/m1/s1
InChIKeyIMPYJOKPBYUGGA-FEBJQTNESA-N
MW446.46 g/mol
LogP2.10
Rot. Bonds7

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

[(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 146422866) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID146422866
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name[(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26N2O8/c1-13-10-20(24(23-13)17-8-6-5-7-9-17)32-21-11-18(29-15(3)26)22(30-16(4)27)19(31-21)12-28-14(2)25/h5-10,18-19,21-22H,11-12H2,1-4H3/t18-,19-,21?,22+/m1/s1
InChIKeyIMPYJOKPBYUGGA-FEBJQTNESA-N
XLogP2.10
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 71477663
CID 71477663
CID 68336524
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CID 68439239
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CID 70904610
CID 70904610
CID 90928293
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CID 6455497
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CID 71477664

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate (CID 146422866) is [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2cc(C)nn2-c2ccccc2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is IMPYJOKPBYUGGA-FEBJQTNESA-N. The full InChI is InChI=1S/C22H26N2O8/c1-13-10-20(24(23-13)17-8-6-5-7-9-17)32-21-11-18(29-15(3)26)22(30-16(4)27)19(31-21)12-28-14(2)25/h5-10,18-19,21-22H,11-12H2,1-4H3/t18-,19-,21?,22+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 446.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-diacetyloxy-6-(5-methyl-2-phenylpyrazol-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 146422866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).