[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate

C16H24O8S2 — CID 569238

IUPAC[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1
InChIInChI=1S/C16H24O8S2/c1-8(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15(24-12(5)20)16-25-6-7-26-16/h8,13-16H,6-7H2,1-5H3
InChIKeyYJJVQBLLJIVAOW-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.54
Rot. Bonds8

About [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate

[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate (PubChem CID 569238) has the molecular formula C16H24O8S2 and a molecular weight of 408.49 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate
PubChem CID569238
Molecular FormulaC16H24O8S2
Molecular Weight408.49 g/mol
Exact Mass408.09
IUPAC Name[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate
SMILESCC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1
InChIInChI=1S/C16H24O8S2/c1-8(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15(24-12(5)20)16-25-6-7-26-16/h8,13-16H,6-7H2,1-5H3
InChIKeyYJJVQBLLJIVAOW-UHFFFAOYSA-N
XLogP1.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5-Tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
CID 225891
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
CID 2825759
[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 2825760
[2,3,4,6-Tetraacetyloxy-5,5-bis(ethylsulfanyl)hexyl] acetate
CID 344472
(2,3,4,5,6-Pentaacetyloxy-6-ethylsulfanylhexyl) acetate
CID 5166521
[(2S,3S,4R)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 11430187
methyl 2,3,5,6-tetra-O-propanoyl-1-thio-beta-D-glucofuranoside
CID 69116520
2-(Acetyloxy)-1-[1,2-di(acetyloxy)ethyl]-3,3-di(ethylthio)propyl acetate
CID 219902
Rhamnose, diethyl mercaptal, tetraacetate, L-
CID 307279
[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 20584065
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
CID 11236666
[(2R,3R,4R)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 13891329

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate?
The IUPAC name of [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate (CID 569238) is [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate?
The canonical SMILES for [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate is CC(=O)OC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1.
What is the InChIKey of [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate?
The InChIKey is YJJVQBLLJIVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8S2/c1-8(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15(24-12(5)20)16-25-6-7-26-16/h8,13-16H,6-7H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate?
[3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate is sourced from PubChem (CID 569238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).