[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate

C16H25NO7S2 — CID 3977401

IUPAC[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate
SMILESCCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S
InChIInChI=1S/C16H25NO7S2/c1-6-26-16-13(17-8(2)25)15(23-11(5)20)14(24-16)12(22-10(4)19)7-21-9(3)18/h12-16H,6-7H2,1-5H3,(H,17,25)
InChIKeyYJKFHLWIRBGTBA-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.20
Rot. Bonds8

About [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate

[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate (PubChem CID 3977401) has the molecular formula C16H25NO7S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate
PubChem CID3977401
Molecular FormulaC16H25NO7S2
Molecular Weight407.51 g/mol
Exact Mass407.11
IUPAC Name[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate
SMILESCCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S
InChIInChI=1S/C16H25NO7S2/c1-6-26-16-13(17-8(2)25)15(23-11(5)20)14(24-16)12(22-10(4)19)7-21-9(3)18/h12-16H,6-7H2,1-5H3,(H,17,25)
InChIKeyYJKFHLWIRBGTBA-UHFFFAOYSA-N
XLogP1.20
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate (CID 3977401) is [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate is CCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S.
What is the InChIKey of [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate?
The InChIKey is YJKFHLWIRBGTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S2/c1-6-26-16-13(17-8(2)25)15(23-11(5)20)14(24-16)12(22-10(4)19)7-21-9(3)18/h12-16H,6-7H2,1-5H3,(H,17,25).
What are the key properties of [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate?
[2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate has a molecular weight of 407.51 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[3-acetyloxy-4-(ethanethioylamino)-5-ethylsulfanyloxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 3977401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).