[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate

C31H37N7O9 — CID 166506872

About [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate

[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate (PubChem CID 166506872) has the molecular formula C31H37N7O9 and a molecular weight of 651.68 g/mol. Its IUPAC name is [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
• PubChem CID: 166506872
• Molecular Formula: C31H37N7O9
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.27
• IUPAC Name: [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
• SMILES: CC(=O)OC1CCC(CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C1O
• InChI: InChI=1S/C31H37N7O9/c1-19(39)44-26-14-13-23(17-38(16-21-9-5-3-6-10-21)31(42)43-18-22-11-7-4-8-12-22)46-30(26)47-29-25(35-37-33)15-24(34-36-32)28(27(29)41)45-20(2)40/h3-12,23-30,41H,13-18H2,1-2H3
• InChIKey: LHFPEUXISBPJAC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 218.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate?

The IUPAC name of [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate (CID 166506872) is [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate.

What is the SMILES notation for [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate?

The canonical SMILES for [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate is CC(=O)OC1CCC(CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C1O.

What is the InChIKey of [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate?

The InChIKey is LHFPEUXISBPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O9/c1-19(39)44-26-14-13-23(17-38(16-21-9-5-3-6-10-21)31(42)43-18-22-11-7-4-8-12-22)46-30(26)47-29-25(35-37-33)15-24(34-36-32)28(27(29)41)45-20(2)40/h3-12,23-30,41H,13-18H2,1-2H3.

What are the key properties of [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate?

[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate has a molecular weight of 651.68 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 166506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).