S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate

C18H32O5S — CID 11210613

IUPACS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@H](O)[C@@]1(O)C(=O)SCC
InChIInChI=1S/C18H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-18(22,17(21)24-4-2)15(19)16(20)23-14/h14-15,19,22H,3-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyOYTDXAARVZYABO-RVKKMQEKSA-N
MW360.52 g/mol
LogP3.20
Rot. Bonds12

About S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate

S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate (PubChem CID 11210613) has the molecular formula C18H32O5S and a molecular weight of 360.52 g/mol. Its IUPAC name is S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate
PubChem CID11210613
Molecular FormulaC18H32O5S
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC NameS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate
SMILESCCCCCCCCCCC[C@H]1OC(=O)[C@H](O)[C@@]1(O)C(=O)SCC
InChIInChI=1S/C18H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-18(22,17(21)24-4-2)15(19)16(20)23-14/h14-15,19,22H,3-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyOYTDXAARVZYABO-RVKKMQEKSA-N
XLogP3.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(7'-Methylthio)heptylmalic acid
CID 44237173
3-(5'-Methylthio)pentylmalic acid
CID 44237179
3-(6'-Methylthio)hexylmalic acid
CID 44237340
3-(7'-Methylthio)heptylmalate
CID 44237172
3-(5'-Methylthio)pentylmalate
CID 44237178
3-[(6'-Methylthio)hexyl]malate
CID 44237339
7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22802400
3,4-Dihydroxy-4-octadecyloxolan-2-one
CID 67743834
methyl 7-[(1S,2R)-2-(3-ethoxy-2-hydroxy-2-methylpropyl)sulfanyl-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 70588563
2-Ethylhexyl 4-(2-ethylhexylsulfanyl)-2-hydroxy-4-oxobutanoate
CID 88177092
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
Ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate
CID 123811001

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate?
The IUPAC name of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate (CID 11210613) is S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate.
What is the SMILES notation for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate?
The canonical SMILES for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate is CCCCCCCCCCC[C@H]1OC(=O)[C@H](O)[C@@]1(O)C(=O)SCC.
What is the InChIKey of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate?
The InChIKey is OYTDXAARVZYABO-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H32O5S/c1-3-5-6-7-8-9-10-11-12-13-14-18(22,17(21)24-4-2)15(19)16(20)23-14/h14-15,19,22H,3-13H2,1-2H3/t14-,15+,18-/m1/s1.
What are the key properties of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate?
S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate has a molecular weight of 360.52 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate is sourced from PubChem (CID 11210613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).