[(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate

C20H28N4O12 — CID 58654887

About [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate

[(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate (PubChem CID 58654887) has the molecular formula C20H28N4O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate
• PubChem CID: 58654887
• Molecular Formula: C20H28N4O12
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.17
• IUPAC Name: [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate
• SMILES: CC(=O)OC1[C@H](N=[N+]=[N-])OC(C(=O)NC[C@H]2OC(O)C3OC(C)(C)O[C@@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H28N4O12/c1-7(25)30-12-13(31-8(2)26)15(32-9(3)27)18(23-24-21)34-14(12)17(28)22-6-10-11-16(19(29)33-10)36-20(4,5)35-11/h10-16,18-19,29H,6H2,1-5H3,(H,22,28)/t10-,11-,12-,13+,14?,15?,16?,18-,19?/m1/s1
• InChIKey: SHCYJQSLJOKJCJ-NIYDLSDLSA-N
• XLogP: -0.83
• TPSA: 213.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate?

The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate (CID 58654887) is [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate.

What is the SMILES notation for [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate?

The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate is CC(=O)OC1[C@H](N=[N+]=[N-])OC(C(=O)NC[C@H]2OC(O)C3OC(C)(C)O[C@@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate?

The InChIKey is SHCYJQSLJOKJCJ-NIYDLSDLSA-N. The full InChI is InChI=1S/C20H28N4O12/c1-7(25)30-12-13(31-8(2)26)15(32-9(3)27)18(23-24-21)34-14(12)17(28)22-6-10-11-16(19(29)33-10)36-20(4,5)35-11/h10-16,18-19,29H,6H2,1-5H3,(H,22,28)/t10-,11-,12-,13+,14?,15?,16?,18-,19?/m1/s1.

What are the key properties of [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate?

[(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate has a molecular weight of 516.46 g/mol, XLogP of -0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,5-diacetyloxy-2-[[(6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylcarbamoyl]-6-azidooxan-4-yl] acetate is sourced from PubChem (CID 58654887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).