[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate

C20H26N12O10 — CID 135016662

About [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate

[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate (PubChem CID 135016662) has the molecular formula C20H26N12O10 and a molecular weight of 594.50 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
• PubChem CID: 135016662
• Molecular Formula: C20H26N12O10
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.19
• IUPAC Name: [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
• SMILES: CC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(CN=[N+]=[N-])C(OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H26N12O10/c1-7(33)37-15-11(26-30-22)5-12(27-31-23)16(19(15)40-10(4)36)42-20-14(28-32-24)18(39-9(3)35)17(38-8(2)34)13(41-20)6-25-29-21/h11-20H,5-6H2,1-4H3/t11?,12?,13?,14?,15?,16?,17?,18-,19-,20?/m1/s1
• InChIKey: ZUCZZVDZKZGYAP-RLCZYZERSA-N
• XLogP: 2.57
• TPSA: 318.70 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate?

The IUPAC name of [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate (CID 135016662) is [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate.

What is the SMILES notation for [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate?

The canonical SMILES for [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate is CC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(CN=[N+]=[N-])C(OC(C)=O)[C@H](OC(C)=O)C2N=[N+]=[N-])[C@@H]1OC(C)=O.

What is the InChIKey of [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate?

The InChIKey is ZUCZZVDZKZGYAP-RLCZYZERSA-N. The full InChI is InChI=1S/C20H26N12O10/c1-7(33)37-15-11(26-30-22)5-12(27-31-23)16(19(15)40-10(4)36)42-20-14(28-32-24)18(39-9(3)35)17(38-8(2)34)13(41-20)6-25-29-21/h11-20H,5-6H2,1-4H3/t11?,12?,13?,14?,15?,16?,17?,18-,19-,20?/m1/s1.

What are the key properties of [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate?

[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 594.50 g/mol, XLogP of 2.57, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 135016662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).