ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate

C14H26O4S — CID 10613484

IUPACethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
SMILESCCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CC(C)C
InChIInChI=1S/C14H26O4S/c1-5-18-13(16)8-7-11(14(17)19-6-2)12(15)9-10(3)4/h10-12,15H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyICWXDAKORCJICD-NWDGAFQWSA-N
MW290.43 g/mol
LogP2.63
Rot. Bonds9

About ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate (PubChem CID 10613484) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
PubChem CID10613484
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
SMILESCCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CC(C)C
InChIInChI=1S/C14H26O4S/c1-5-18-13(16)8-7-11(14(17)19-6-2)12(15)9-10(3)4/h10-12,15H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyICWXDAKORCJICD-NWDGAFQWSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10492740
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10495815
methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 10903774
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
2-[4-Hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
CID 141186625
Butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate
CID 170077702
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14S)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-(methylsulfanylmethyl)-oxacyclotetradecane-2,10-dione
CID 9979445
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10591668
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10660106
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10827377
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711
ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 15321894

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate?
The IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate (CID 10613484) is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate.
What is the SMILES notation for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate?
The canonical SMILES for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate is CCOC(=O)CC[C@H](C(=O)SCC)[C@H](O)CC(C)C.
What is the InChIKey of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate?
The InChIKey is ICWXDAKORCJICD-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26O4S/c1-5-18-13(16)8-7-11(14(17)19-6-2)12(15)9-10(3)4/h10-12,15H,5-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate?
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate has a molecular weight of 290.43 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate is sourced from PubChem (CID 10613484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).