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

C17H26O9S2 — CID 102046020

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate (PubChem CID 102046020) has the molecular formula C17H26O9S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 102046020
• Molecular Formula: C17H26O9S2
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.10
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate
• SMILES: CCCSS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C17H26O9S2/c1-6-7-27-28-17-16(25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(26-17)8-22-9(2)18/h13-17H,6-8H2,1-5H3/t13-,14-,15+,16-,17+/m1/s1
• InChIKey: DGATXJYJMGLRLS-UUAJXVIYSA-N
• XLogP: 1.86
• TPSA: 114.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate (CID 102046020) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate is CCCSS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is DGATXJYJMGLRLS-UUAJXVIYSA-N. The full InChI is InChI=1S/C17H26O9S2/c1-6-7-27-28-17-16(25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(26-17)8-22-9(2)18/h13-17H,6-8H2,1-5H3/t13-,14-,15+,16-,17+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 438.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102046020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).