3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid

C17H24O11S — CID 172642177

About 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid

3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid (PubChem CID 172642177) has the molecular formula C17H24O11S and a molecular weight of 436.44 g/mol. Its IUPAC name is 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
• PubChem CID: 172642177
• Molecular Formula: C17H24O11S
• Molecular Weight: 436.44 g/mol
• Exact Mass: 436.10
• IUPAC Name: 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
• SMILES: CC(=O)OCC1O[C@@H](SCCC(=O)O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C17H24O11S/c1-8(18)24-7-12-14(25-9(2)19)15(26-10(3)20)16(27-11(4)21)17(28-12)29-6-5-13(22)23/h12,14-17H,5-7H2,1-4H3,(H,22,23)/t12?,14-,15+,16?,17-/m0/s1
• InChIKey: FGMXMRUEYSIRLE-VUAOMXNLSA-N
• XLogP: 0.28
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.44
LogP ≤ 5	0.28
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 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid?

The IUPAC name of 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid (CID 172642177) is 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid?

The canonical SMILES for 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid is CC(=O)OCC1O[C@@H](SCCC(=O)O)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid?

The InChIKey is FGMXMRUEYSIRLE-VUAOMXNLSA-N. The full InChI is InChI=1S/C17H24O11S/c1-8(18)24-7-12-14(25-9(2)19)15(26-10(3)20)16(27-11(4)21)17(28-12)29-6-5-13(22)23/h12,14-17H,5-7H2,1-4H3,(H,22,23)/t12?,14-,15+,16?,17-/m0/s1.

What are the key properties of 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid?

3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid has a molecular weight of 436.44 g/mol, XLogP of 0.28, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 172642177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).