[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate

C20H25NO10S — CID 46929604

About [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate (PubChem CID 46929604) has the molecular formula C20H25NO10S and a molecular weight of 471.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 46929604
• Molecular Formula: C20H25NO10S
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.12
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2sccc2C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H25NO10S/c1-9-6-7-32-18(9)19(26)21-15-17(29-12(4)24)16(28-11(3)23)14(8-27-10(2)22)31-20(15)30-13(5)25/h6-7,14-17,20H,8H2,1-5H3,(H,21,26)/t14-,15-,16+,17-,20-/m1/s1
• InChIKey: DDAVVJZGJQFKQQ-ISIBIEBGSA-N
• XLogP: 0.87
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate (CID 46929604) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2sccc2C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is DDAVVJZGJQFKQQ-ISIBIEBGSA-N. The full InChI is InChI=1S/C20H25NO10S/c1-9-6-7-32-18(9)19(26)21-15-17(29-12(4)24)16(28-11(3)23)14(8-27-10(2)22)31-20(15)30-13(5)25/h6-7,14-17,20H,8H2,1-5H3,(H,21,26)/t14-,15-,16+,17-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 471.48 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-methylthiophene-2-carbonyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46929604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).