4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate

C41H36N2O11 — CID 134910067

IUPAC4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C41H36N2O11/c1-3-50-40(47)31-32(42-43(33(31)41(48)49-2)24-26-16-8-4-9-17-26)35-36(54-39(46)29-22-14-7-15-23-29)34(53-38(45)28-20-12-6-13-21-28)30(52-35)25-51-37(44)27-18-10-5-11-19-27/h4-23,30,34-36H,3,24-25H2,1-2H3/t30-,34-,35+,36-/m1/s1
InChIKeyZMQHFOKFICSVEW-XXSYETNWSA-N
MW732.74 g/mol
LogP5.64
Rot. Bonds13

About 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate

4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate (PubChem CID 134910067) has the molecular formula C41H36N2O11 and a molecular weight of 732.74 g/mol. Its IUPAC name is 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate
PubChem CID134910067
Molecular FormulaC41H36N2O11
Molecular Weight732.74 g/mol
Exact Mass732.23
IUPAC Name4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C41H36N2O11/c1-3-50-40(47)31-32(42-43(33(31)41(48)49-2)24-26-16-8-4-9-17-26)35-36(54-39(46)29-22-14-7-15-23-29)34(53-38(45)28-20-12-6-13-21-28)30(52-35)25-51-37(44)27-18-10-5-11-19-27/h4-23,30,34-36H,3,24-25H2,1-2H3/t30-,34-,35+,36-/m1/s1
InChIKeyZMQHFOKFICSVEW-XXSYETNWSA-N
XLogP5.64
TPSA158.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.74
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-ethoxycarbonyl-2-methylpyrimidine-4-carboxylic acid
CID 15404977
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698
[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate
CID 102281527
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)oxolan-2-yl]methyl benzoate
CID 134909822
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
CID 25098735
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 11006775
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
CID 24754988
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate?
The IUPAC name of 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate (CID 134910067) is 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate is CCOC(=O)c1c([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn(Cc2ccccc2)c1C(=O)OC.
What is the InChIKey of 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate?
The InChIKey is ZMQHFOKFICSVEW-XXSYETNWSA-N. The full InChI is InChI=1S/C41H36N2O11/c1-3-50-40(47)31-32(42-43(33(31)41(48)49-2)24-26-16-8-4-9-17-26)35-36(54-39(46)29-22-14-7-15-23-29)34(53-38(45)28-20-12-6-13-21-28)30(52-35)25-51-37(44)27-18-10-5-11-19-27/h4-23,30,34-36H,3,24-25H2,1-2H3/t30-,34-,35+,36-/m1/s1.
What are the key properties of 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate?
4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate has a molecular weight of 732.74 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 5-O-methyl 1-benzyl-3-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 134910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).