5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate

C15H24O5S2 — CID 58307423

IUPAC5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H24O5S2/c1-12(16)5-4-8-15(18)20-11-19-14(17)7-3-2-6-13-9-10-21-22-13/h13H,2-11H2,1H3
InChIKeyBNAFXIFFVYPBMY-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.50
Rot. Bonds11

About 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate

5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate (PubChem CID 58307423) has the molecular formula C15H24O5S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
PubChem CID58307423
Molecular FormulaC15H24O5S2
Molecular Weight348.49 g/mol
Exact Mass348.11
IUPAC Name5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
SMILESCC(=O)CCCC(=O)OCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H24O5S2/c1-12(16)5-4-8-15(18)20-11-19-14(17)7-3-2-6-13-9-10-21-22-13/h13H,2-11H2,1H3
InChIKeyBNAFXIFFVYPBMY-UHFFFAOYSA-N
XLogP3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
CID 59617501
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate?
The IUPAC name of 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate (CID 58307423) is 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate is CC(=O)CCCC(=O)OCOC(=O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate?
The InChIKey is BNAFXIFFVYPBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S2/c1-12(16)5-4-8-15(18)20-11-19-14(17)7-3-2-6-13-9-10-21-22-13/h13H,2-11H2,1H3.
What are the key properties of 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate?
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate has a molecular weight of 348.49 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate is sourced from PubChem (CID 58307423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).