[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate

C27H35N7O10 — CID 166506857

About [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate

[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate (PubChem CID 166506857) has the molecular formula C27H35N7O10 and a molecular weight of 617.62 g/mol. Its IUPAC name is [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
• PubChem CID: 166506857
• Molecular Formula: C27H35N7O10
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.24
• IUPAC Name: [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
• SMILES: CC(=O)OC1CCC(C(C)NC(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C27H35N7O10/c1-14(30-27(38)39-13-18-8-6-5-7-9-18)21-10-11-22(40-15(2)35)26(43-21)44-24-20(32-34-29)12-19(31-33-28)23(41-16(3)36)25(24)42-17(4)37/h5-9,14,19-26H,10-13H2,1-4H3,(H,30,38)
• InChIKey: FHPXODQBNOYUJC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 233.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?

The IUPAC name of [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate (CID 166506857) is [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate.

What is the SMILES notation for [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?

The canonical SMILES for [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate is CC(=O)OC1CCC(C(C)NC(=O)OCc2ccccc2)OC1OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?

The InChIKey is FHPXODQBNOYUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O10/c1-14(30-27(38)39-13-18-8-6-5-7-9-18)21-10-11-22(40-15(2)35)26(43-21)44-24-20(32-34-29)12-19(31-33-28)23(41-16(3)36)25(24)42-17(4)37/h5-9,14,19-26H,10-13H2,1-4H3,(H,30,38).

What are the key properties of [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate?

[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate has a molecular weight of 617.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate is sourced from PubChem (CID 166506857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).