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

C18H28O11S2 — CID 3105259

IUPAC[3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCCS(=O)(=O)CCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O11S2/c1-6-31(23,24)8-7-30-18-17(28-13(5)22)16(27-12(4)21)15(26-11(3)20)14(29-18)9-25-10(2)19/h14-18H,6-9H2,1-5H3
InChIKeyAGYBQBUPPJQKDM-UHFFFAOYSA-N
MW484.55 g/mol
LogP0.24
Rot. Bonds10

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

[3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 3105259) has the molecular formula C18H28O11S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
PubChem CID3105259
Molecular FormulaC18H28O11S2
Molecular Weight484.55 g/mol
Exact Mass484.11
IUPAC Name[3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCCS(=O)(=O)CCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O11S2/c1-6-31(23,24)8-7-30-18-17(28-13(5)22)16(27-12(4)21)15(26-11(3)20)14(29-18)9-25-10(2)19/h14-18H,6-9H2,1-5H3
InChIKeyAGYBQBUPPJQKDM-UHFFFAOYSA-N
XLogP0.24
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate (CID 3105259) is [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate is CCS(=O)(=O)CCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
The InChIKey is AGYBQBUPPJQKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O11S2/c1-6-31(23,24)8-7-30-18-17(28-13(5)22)16(27-12(4)21)15(26-11(3)20)14(29-18)9-25-10(2)19/h14-18H,6-9H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 484.55 g/mol, XLogP of 0.24, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2-ethylsulfonylethylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3105259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).