ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate

C14H26O3S2 — CID 134937719

IUPACethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
SMILESCCCCCCC[C@@H](O)C1(C(=O)OCC)SCCS1
InChIInChI=1S/C14H26O3S2/c1-3-5-6-7-8-9-12(15)14(13(16)17-4-2)18-10-11-19-14/h12,15H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyYNWFLUKLMFHDPR-GFCCVEGCSA-N
MW306.49 g/mol
LogP3.45
Rot. Bonds9

About ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate (PubChem CID 134937719) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
PubChem CID134937719
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
SMILESCCCCCCC[C@@H](O)C1(C(=O)OCC)SCCS1
InChIInChI=1S/C14H26O3S2/c1-3-5-6-7-8-9-12(15)14(13(16)17-4-2)18-10-11-19-14/h12,15H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyYNWFLUKLMFHDPR-GFCCVEGCSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(12R)-12-methyl-11-oxa-1,4-dithiaspiro[4.9]tetradecan-10-one
CID 12513955
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 13461155
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
2-[2-(6-Hydroxyheptyl)-1,3-dithiolan-2-yl]acetic acid
CID 85917658
3-Sulfanylhexyl 3-hydroxy-5-sulfanyloctanoate
CID 91166630
10-Hydroxy-11-athylmercapto-undecansauremethylester
CID 129628296
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
CID 134940065
tert-butyl 2-[(2R,5S)-5-(propylsulfanylmethyl)oxolan-2-yl]acetate
CID 11844458
Ethyl 6-hydroxy-8-methylsulfanyloctanoate
CID 13688101
4-Octoxythiolane-3-carboxylic acid
CID 18952878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate (CID 134937719) is ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate is CCCCCCC[C@@H](O)C1(C(=O)OCC)SCCS1.
What is the InChIKey of ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is YNWFLUKLMFHDPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26O3S2/c1-3-5-6-7-8-9-12(15)14(13(16)17-4-2)18-10-11-19-14/h12,15H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 306.49 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 134937719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).