[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate

C25H28N2O10 — CID 75507763

About [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate

[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate (PubChem CID 75507763) has the molecular formula C25H28N2O10 and a molecular weight of 516.50 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate
• PubChem CID: 75507763
• Molecular Formula: C25H28N2O10
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.17
• IUPAC Name: [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H](OC(=O)c2cc(C)nc3ccccc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H28N2O10/c1-12-10-18(17-8-6-7-9-19(17)26-12)24(32)37-25-21(27-13(2)28)23(35-16(5)31)22(34-15(4)30)20(36-25)11-33-14(3)29/h6-10,20-23,25H,11H2,1-5H3,(H,27,28)/t20-,21-,22-,23-,25+/m1/s1
• InChIKey: JCCLBWKUDXCGMB-GAQRMDFMSA-N
• XLogP: 1.36
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	1.36
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 [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate?

The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate (CID 75507763) is [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate is CC(=O)N[C@H]1[C@H](OC(=O)c2cc(C)nc3ccccc23)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate?

The InChIKey is JCCLBWKUDXCGMB-GAQRMDFMSA-N. The full InChI is InChI=1S/C25H28N2O10/c1-12-10-18(17-8-6-7-9-19(17)26-12)24(32)37-25-21(27-13(2)28)23(35-16(5)31)22(34-15(4)30)20(36-25)11-33-14(3)29/h6-10,20-23,25H,11H2,1-5H3,(H,27,28)/t20-,21-,22-,23-,25+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate?

[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate has a molecular weight of 516.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 75507763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).