[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate

C22H40O4S4 — CID 143831454

IUPAC[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate
SMILESCCC(CCCCC(=O)OCC(C)(CC)COC(=O)CCCCC1CCSS1)SS
InChIInChI=1S/C22H40O4S4/c1-4-18(29-27)10-6-8-12-20(23)25-16-22(3,5-2)17-26-21(24)13-9-7-11-19-14-15-28-30-19/h18-19,27H,4-17H2,1-3H3
InChIKeyOEEOAQCPTDSBME-UHFFFAOYSA-N
MW496.83 g/mol
LogP7.12
Rot. Bonds17

About [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate

[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate (PubChem CID 143831454) has the molecular formula C22H40O4S4 and a molecular weight of 496.83 g/mol. Its IUPAC name is [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate.

Molecular Properties

Compound Name[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate
PubChem CID143831454
Molecular FormulaC22H40O4S4
Molecular Weight496.83 g/mol
Exact Mass496.18
IUPAC Name[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate
SMILESCCC(CCCCC(=O)OCC(C)(CC)COC(=O)CCCCC1CCSS1)SS
InChIInChI=1S/C22H40O4S4/c1-4-18(29-27)10-6-8-12-20(23)25-16-22(3,5-2)17-26-21(24)13-9-7-11-19-14-15-28-30-19/h18-19,27H,4-17H2,1-3H3
InChIKeyOEEOAQCPTDSBME-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.83
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
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
5-(dithiolan-3-yl)-2-ethylpentanoic acid
CID 174556296

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate?
The IUPAC name of [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate (CID 143831454) is [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate.
What is the SMILES notation for [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate?
The canonical SMILES for [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate is CCC(CCCCC(=O)OCC(C)(CC)COC(=O)CCCCC1CCSS1)SS.
What is the InChIKey of [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate?
The InChIKey is OEEOAQCPTDSBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4S4/c1-4-18(29-27)10-6-8-12-20(23)25-16-22(3,5-2)17-26-21(24)13-9-7-11-19-14-15-28-30-19/h18-19,27H,4-17H2,1-3H3.
What are the key properties of [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate?
[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate has a molecular weight of 496.83 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate is sourced from PubChem (CID 143831454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).