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

C16H24O8S2 — CID 569270

IUPAC[2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC1SCCS1)OC(C)=O
InChIInChI=1S/C16H24O8S2/c1-9(17)21-8-14(23-11(3)19)16(24-12(4)20)13(22-10(2)18)7-15-25-5-6-26-15/h13-16H,5-8H2,1-4H3
InChIKeyBIYATAHJADDAKI-UHFFFAOYSA-N
MW408.49 g/mol
LogP1.54
Rot. Bonds9

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

[2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate (PubChem CID 569270) has the molecular formula C16H24O8S2 and a molecular weight of 408.49 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
PubChem CID569270
Molecular FormulaC16H24O8S2
Molecular Weight408.49 g/mol
Exact Mass408.09
IUPAC Name[2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC1SCCS1)OC(C)=O
InChIInChI=1S/C16H24O8S2/c1-9(17)21-8-14(23-11(3)19)16(24-12(4)20)13(22-10(2)18)7-15-25-5-6-26-15/h13-16H,5-8H2,1-4H3
InChIKeyBIYATAHJADDAKI-UHFFFAOYSA-N
XLogP1.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
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
(3,4-Diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 73118580
[(2S,3S,4R)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 11430187
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-hexylsulfanylhexyl] acetate
CID 389486
[(2R,3S)-2,3-diacetyloxy-3-[(4S,5S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 394925
methyl 2,3,5,6-tetra-O-propanoyl-1-thio-beta-D-glucofuranoside
CID 69116520
[(3S,4S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorothiolan-2-yl]methyl acetate
CID 89975716
[2,3-Diacetoxy-3-[5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 496776

Frequently Asked Questions

What is the IUPAC name of [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate (CID 569270) is [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC1SCCS1)OC(C)=O.
What is the InChIKey of [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?
The InChIKey is BIYATAHJADDAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8S2/c1-9(17)21-8-14(23-11(3)19)16(24-12(4)20)13(22-10(2)18)7-15-25-5-6-26-15/h13-16H,5-8H2,1-4H3.
What are the key properties of [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate?
[2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate has a molecular weight of 408.49 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate is sourced from PubChem (CID 569270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).