2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate

C17H20O10S — CID 20654311

IUPAC2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate
SMILESCC(=O)OCC(COC(=O)CCC(=O)C(=O)SC1CC(=O)CC1=O)OC(C)=O
InChIInChI=1S/C17H20O10S/c1-9(18)25-7-12(27-10(2)19)8-26-16(23)4-3-13(21)17(24)28-15-6-11(20)5-14(15)22/h12,15H,3-8H2,1-2H3
InChIKeyPMJNTMBUOLDBCL-UHFFFAOYSA-N
MW416.40 g/mol
LogP-0.07
Rot. Bonds10

About 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate

2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate (PubChem CID 20654311) has the molecular formula C17H20O10S and a molecular weight of 416.40 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate
PubChem CID20654311
Molecular FormulaC17H20O10S
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate
SMILESCC(=O)OCC(COC(=O)CCC(=O)C(=O)SC1CC(=O)CC1=O)OC(C)=O
InChIInChI=1S/C17H20O10S/c1-9(18)25-7-12(27-10(2)19)8-26-16(23)4-3-13(21)17(24)28-15-6-11(20)5-14(15)22/h12,15H,3-8H2,1-2H3
InChIKeyPMJNTMBUOLDBCL-UHFFFAOYSA-N
XLogP-0.07
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
4-(2,3-diacetyloxypropoxy)-4-oxobutanimidate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanimidate
CID 54737841
disodium;1,3-diacetyloxypropan-2-yl sulfate;2,3-diacetyloxypropyl sulfate;methane
CID 169428154
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate?
The IUPAC name of 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate (CID 20654311) is 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate.
What is the SMILES notation for 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate?
The canonical SMILES for 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate is CC(=O)OCC(COC(=O)CCC(=O)C(=O)SC1CC(=O)CC1=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate?
The InChIKey is PMJNTMBUOLDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O10S/c1-9(18)25-7-12(27-10(2)19)8-26-16(23)4-3-13(21)17(24)28-15-6-11(20)5-14(15)22/h12,15H,3-8H2,1-2H3.
What are the key properties of 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate?
2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate has a molecular weight of 416.40 g/mol, XLogP of -0.07, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 5-(2,4-dioxocyclopentyl)sulfanyl-4,5-dioxopentanoate is sourced from PubChem (CID 20654311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).