[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate

C32H31N7O10 — CID 51055779

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate (PubChem CID 51055779) has the molecular formula C32H31N7O10 and a molecular weight of 673.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate
• PubChem CID: 51055779
• Molecular Formula: C32H31N7O10
• Molecular Weight: 673.64 g/mol
• Exact Mass: 673.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate
• SMILES: CO[C@H]1O[C@H](Cn2nnc(C(=O)NN)c2C(=O)NN)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H31N7O10/c1-45-32-26(49-31(44)20-15-9-4-10-16-20)25(48-30(43)19-13-7-3-8-14-19)24(47-29(42)18-11-5-2-6-12-18)21(46-32)17-39-23(28(41)36-34)22(37-38-39)27(40)35-33/h2-16,21,24-26,32H,17,33-34H2,1H3,(H,35,40)(H,36,41)/t21-,24-,25+,26-,32+/m1/s1
• InChIKey: CUTPCVJDXJMVKP-HRSOHXAMSA-N
• XLogP: 0.53
• TPSA: 238.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate (CID 51055779) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](Cn2nnc(C(=O)NN)c2C(=O)NN)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate?

The InChIKey is CUTPCVJDXJMVKP-HRSOHXAMSA-N. The full InChI is InChI=1S/C32H31N7O10/c1-45-32-26(49-31(44)20-15-9-4-10-16-20)25(48-30(43)19-13-7-3-8-14-19)24(47-29(42)18-11-5-2-6-12-18)21(46-32)17-39-23(28(41)36-34)22(37-38-39)27(40)35-33/h2-16,21,24-26,32H,17,33-34H2,1H3,(H,35,40)(H,36,41)/t21-,24-,25+,26-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate?

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate has a molecular weight of 673.64 g/mol, XLogP of 0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-[[4,5-bis(hydrazinecarbonyl)triazol-1-yl]methyl]-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 51055779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).