methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

C33H29N3O11 — CID 11006775

About methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (PubChem CID 11006775) has the molecular formula C33H29N3O11 and a molecular weight of 643.61 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
• PubChem CID: 11006775
• Molecular Formula: C33H29N3O11
• Molecular Weight: 643.61 g/mol
• Exact Mass: 643.18
• IUPAC Name: methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
• SMILES: COC(=O)Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H29N3O11/c1-42-25(37)18-23-26(33(41)43-2)34-35-36(23)29-28(47-32(40)22-16-10-5-11-17-22)27(46-31(39)21-14-8-4-9-15-21)24(45-29)19-44-30(38)20-12-6-3-7-13-20/h3-17,24,27-29H,18-19H2,1-2H3/t24-,27-,28-,29-/m1/s1
• InChIKey: AXSUHJNCKRBXRU-BSULFMODSA-N
• XLogP: 2.99
• TPSA: 171.44 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?

The IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (CID 11006775) is methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?

The InChIKey is AXSUHJNCKRBXRU-BSULFMODSA-N. The full InChI is InChI=1S/C33H29N3O11/c1-42-25(37)18-23-26(33(41)43-2)34-35-36(23)29-28(47-32(40)22-16-10-5-11-17-22)27(46-31(39)21-14-8-4-9-15-21)24(45-29)19-44-30(38)20-12-6-3-7-13-20/h3-17,24,27-29H,18-19H2,1-2H3/t24-,27-,28-,29-/m1/s1.

What are the key properties of methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?

methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 643.61 g/mol, XLogP of 2.99, 11 rotatable bonds, 0 hydrogen bond donors, and 14 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]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 11006775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).