[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate

C15H22O8S — CID 539671

IUPAC[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1C(CCSC(C)=O)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-8(16)20-7-12-13(5-6-24-11(4)19)23-15(22-10(3)18)14(12)21-9(2)17/h12-15H,5-7H2,1-4H3
InChIKeyWGYSYYJLKHSYBU-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.06
Rot. Bonds7

About [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate

[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate (PubChem CID 539671) has the molecular formula C15H22O8S and a molecular weight of 362.40 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate
PubChem CID539671
Molecular FormulaC15H22O8S
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate
SMILESCC(=O)OCC1C(CCSC(C)=O)OC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O8S/c1-8(16)20-7-12-13(5-6-24-11(4)19)23-15(22-10(3)18)14(12)21-9(2)17/h12-15H,5-7H2,1-4H3
InChIKeyWGYSYYJLKHSYBU-UHFFFAOYSA-N
XLogP1.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate (CID 539671) is [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate is CC(=O)OCC1C(CCSC(C)=O)OC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate?
The InChIKey is WGYSYYJLKHSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S/c1-8(16)20-7-12-13(5-6-24-11(4)19)23-15(22-10(3)18)14(12)21-9(2)17/h12-15H,5-7H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate?
[4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate has a molecular weight of 362.40 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-(2-acetylsulfanylethyl)oxolan-3-yl]methyl acetate is sourced from PubChem (CID 539671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).