ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate

C37H45N7O20 — CID 102222043

About ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate

ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate (PubChem CID 102222043) has the molecular formula C37H45N7O20 and a molecular weight of 907.80 g/mol. Its IUPAC name is ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate
• PubChem CID: 102222043
• Molecular Formula: C37H45N7O20
• Molecular Weight: 907.80 g/mol
• Exact Mass: 907.27
• IUPAC Name: ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate
• SMILES: CCOC(=O)C(C#N)(c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1
• InChI: InChI=1S/C37H45N7O20/c1-10-54-36(53)37(15-38,26-11-43(41-39-26)34-32(61-22(8)51)30(59-20(6)49)28(57-18(4)47)24(63-34)13-55-16(2)45)27-12-44(42-40-27)35-33(62-23(9)52)31(60-21(7)50)29(58-19(5)48)25(64-35)14-56-17(3)46/h11-12,24-25,28-35H,10,13-14H2,1-9H3/t24-,25-,28-,29-,30+,31+,32-,33-,34-,35-/m1/s1
• InChIKey: RKVLXFCWZURRRH-PCFYVWCQSA-N
• XLogP: -1.25
• TPSA: 340.37 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.80
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate?

The IUPAC name of ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate (CID 102222043) is ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate?

The canonical SMILES for ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate is CCOC(=O)C(C#N)(c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1)c1cn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nn1.

What is the InChIKey of ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate?

The InChIKey is RKVLXFCWZURRRH-PCFYVWCQSA-N. The full InChI is InChI=1S/C37H45N7O20/c1-10-54-36(53)37(15-38,26-11-43(41-39-26)34-32(61-22(8)51)30(59-20(6)49)28(57-18(4)47)24(63-34)13-55-16(2)45)27-12-44(42-40-27)35-33(62-23(9)52)31(60-21(7)50)29(58-19(5)48)25(64-35)14-56-17(3)46/h11-12,24-25,28-35H,10,13-14H2,1-9H3/t24-,25-,28-,29-,30+,31+,32-,33-,34-,35-/m1/s1.

What are the key properties of ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate?

ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate has a molecular weight of 907.80 g/mol, XLogP of -1.25, 16 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2,2-bis[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]acetate is sourced from PubChem (CID 102222043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).