dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate

C32H27N3O11 — CID 14505698

IUPACdimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C32H27N3O11/c1-41-31(39)23-24(32(40)42-2)34-35(33-23)27-26(46-30(38)21-16-10-5-11-17-21)25(45-29(37)20-14-8-4-9-15-20)22(44-27)18-43-28(36)19-12-6-3-7-13-19/h3-17,22,25-27H,18H2,1-2H3/t22-,25-,26-,27-/m1/s1
InChIKeyQMTDAMNPZUAHGC-UUSJWDGRSA-N
MW629.58 g/mol
LogP3.06
Rot. Bonds10

About dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate

dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate (PubChem CID 14505698) has the molecular formula C32H27N3O11 and a molecular weight of 629.58 g/mol. Its IUPAC name is dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
PubChem CID14505698
Molecular FormulaC32H27N3O11
Molecular Weight629.58 g/mol
Exact Mass629.16
IUPAC Namedimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C32H27N3O11/c1-41-31(39)23-24(32(40)42-2)34-35(33-23)27-26(46-30(38)21-16-10-5-11-17-21)25(45-29(37)20-14-8-4-9-15-20)22(44-27)18-43-28(36)19-12-6-3-7-13-19/h3-17,22,25-27H,18H2,1-2H3/t22-,25-,26-,27-/m1/s1
InChIKeyQMTDAMNPZUAHGC-UUSJWDGRSA-N
XLogP3.06
TPSA171.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-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

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
CID 24754988
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]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate
CID 54002496
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-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]oxan-2-yl]methyl benzoate
CID 102281527
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate (CID 14505698) is dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate is COC(=O)c1nn([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 dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate?
The InChIKey is QMTDAMNPZUAHGC-UUSJWDGRSA-N. The full InChI is InChI=1S/C32H27N3O11/c1-41-31(39)23-24(32(40)42-2)34-35(33-23)27-26(46-30(38)21-16-10-5-11-17-21)25(45-29(37)20-14-8-4-9-15-20)22(44-27)18-43-28(36)19-12-6-3-7-13-19/h3-17,22,25-27H,18H2,1-2H3/t22-,25-,26-,27-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate?
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate has a molecular weight of 629.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 14505698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).