[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate

C13H24O5S2 — CID 102517907

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
SMILESO=C(CCCCC1CCSS1)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O5S2/c14-7-13(8-15,9-16)10-18-12(17)4-2-1-3-11-5-6-19-20-11/h11,14-16H,1-10H2
InChIKeySKRMHQQKUYVBDK-UHFFFAOYSA-N
MW324.46 g/mol
LogP1.21
Rot. Bonds10

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate (PubChem CID 102517907) has the molecular formula C13H24O5S2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
PubChem CID102517907
Molecular FormulaC13H24O5S2
Molecular Weight324.46 g/mol
Exact Mass324.11
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
SMILESO=C(CCCCC1CCSS1)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O5S2/c14-7-13(8-15,9-16)10-18-12(17)4-2-1-3-11-5-6-19-20-11/h11,14-16H,1-10H2
InChIKeySKRMHQQKUYVBDK-UHFFFAOYSA-N
XLogP1.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
[2-[5-(dithiolan-3-yl)pentanoyloxymethyl]-2-methylbutyl] 6-(disulfanyl)octanoate
CID 143831454
5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate (CID 102517907) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate is O=C(CCCCC1CCSS1)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate?
The InChIKey is SKRMHQQKUYVBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S2/c14-7-13(8-15,9-16)10-18-12(17)4-2-1-3-11-5-6-19-20-11/h11,14-16H,1-10H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate has a molecular weight of 324.46 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 102517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).