benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate

C27H32N10O6 — CID 168793344

About benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate

benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate (PubChem CID 168793344) has the molecular formula C27H32N10O6 and a molecular weight of 592.62 g/mol. Its IUPAC name is benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
• PubChem CID: 168793344
• Molecular Formula: C27H32N10O6
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.25
• IUPAC Name: benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
• SMILES: [N-]=[N+]=NC1CCC(CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C1O
• InChI: InChI=1S/C27H32N10O6/c28-34-31-20-12-11-19(42-26(20)43-25-22(33-36-30)13-21(32-35-29)23(38)24(25)39)15-37(14-17-7-3-1-4-8-17)27(40)41-16-18-9-5-2-6-10-18/h1-10,19-26,38-39H,11-16H2
• InChIKey: ACCLSAAZSVMTIC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 234.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate?

The IUPAC name of benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate (CID 168793344) is benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate.

What is the SMILES notation for benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate?

The canonical SMILES for benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate is [N-]=[N+]=NC1CCC(CN(Cc2ccccc2)C(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(O)C1O.

What is the InChIKey of benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate?

The InChIKey is ACCLSAAZSVMTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O6/c28-34-31-20-12-11-19(42-26(20)43-25-22(33-36-30)13-21(32-35-29)23(38)24(25)39)15-37(14-17-7-3-1-4-8-17)27(40)41-16-18-9-5-2-6-10-18/h1-10,19-26,38-39H,11-16H2.

What are the key properties of benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate?

benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate has a molecular weight of 592.62 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate is sourced from PubChem (CID 168793344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).