methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate

C34H28N2O9 — CID 24754988

IUPACmethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
SMILESCC#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C34H28N2O9/c1-3-13-25-20-36(35-27(25)34(40)41-2)30-29(45-33(39)24-18-11-6-12-19-24)28(44-32(38)23-16-9-5-10-17-23)26(43-30)21-42-31(37)22-14-7-4-8-15-22/h4-12,14-20,26,28-30H,21H2,1-2H3/t26-,28-,29-,30-/m1/s1
InChIKeyJXMVVFXRMOYOLP-PYYPWFDZSA-N
MW608.60 g/mol
LogP4.25
Rot. Bonds9

About methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate (PubChem CID 24754988) has the molecular formula C34H28N2O9 and a molecular weight of 608.60 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
PubChem CID24754988
Molecular FormulaC34H28N2O9
Molecular Weight608.60 g/mol
Exact Mass608.18
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
SMILESCC#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C34H28N2O9/c1-3-13-25-20-36(35-27(25)34(40)41-2)30-29(45-33(39)24-18-11-6-12-19-24)28(44-32(38)23-16-9-5-10-17-23)26(43-30)21-42-31(37)22-14-7-4-8-15-22/h4-12,14-20,26,28-30H,21H2,1-2H3/t26-,28-,29-,30-/m1/s1
InChIKeyJXMVVFXRMOYOLP-PYYPWFDZSA-N
XLogP4.25
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate
CID 54002496
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698
methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 70829105
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 11006775
2-[1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetic acid
CID 54567227
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
CID 25098735
tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 102025454
[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23448719
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate (CID 24754988) is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate is CC#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)OC.
What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate?
The InChIKey is JXMVVFXRMOYOLP-PYYPWFDZSA-N. The full InChI is InChI=1S/C34H28N2O9/c1-3-13-25-20-36(35-27(25)34(40)41-2)30-29(45-33(39)24-18-11-6-12-19-24)28(44-32(38)23-16-9-5-10-17-23)26(43-30)21-42-31(37)22-14-7-4-8-15-22/h4-12,14-20,26,28-30H,21H2,1-2H3/t26-,28-,29-,30-/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate?
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate has a molecular weight of 608.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate is sourced from PubChem (CID 24754988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).