[(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate

C13H23NO9 — CID 118900602

About [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate

[(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate (PubChem CID 118900602) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate
• PubChem CID: 118900602
• Molecular Formula: C13H23NO9
• Molecular Weight: 337.33 g/mol
• Exact Mass: 337.14
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate
• SMILES: CC(=O)NCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC=O)[C@@H]1O
• InChI: InChI=1S/C13H23NO9/c1-8(17)14-2-3-20-4-5-21-13-11(19)12(22-7-16)10(18)9(6-15)23-13/h7,9-13,15,18-19H,2-6H2,1H3,(H,14,17)/t9-,10-,11+,12+,13+/m1/s1
• InChIKey: SKQXJPDPGAHOLH-BNDIWNMDSA-N
• XLogP: -2.86
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.33
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate (CID 118900602) is [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate is CC(=O)NCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC=O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate?

The InChIKey is SKQXJPDPGAHOLH-BNDIWNMDSA-N. The full InChI is InChI=1S/C13H23NO9/c1-8(17)14-2-3-20-4-5-21-13-11(19)12(22-7-16)10(18)9(6-15)23-13/h7,9-13,15,18-19H,2-6H2,1H3,(H,14,17)/t9-,10-,11+,12+,13+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate?

[(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate has a molecular weight of 337.33 g/mol, XLogP of -2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-[2-(2-acetamidoethoxy)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] formate is sourced from PubChem (CID 118900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).