ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate

C16H30O4S — CID 10495815

IUPACethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
SMILESCCCCCC[C@@H](O)[C@H](CCC(=O)OCC)C(=O)SCC
InChIInChI=1S/C16H30O4S/c1-4-7-8-9-10-14(17)13(16(19)21-6-3)11-12-15(18)20-5-2/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySWYVCQOTTMOBDY-UONOGXRCSA-N
MW318.48 g/mol
LogP3.56
Rot. Bonds12

About ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate (PubChem CID 10495815) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
PubChem CID10495815
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Nameethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
SMILESCCCCCC[C@@H](O)[C@H](CCC(=O)OCC)C(=O)SCC
InChIInChI=1S/C16H30O4S/c1-4-7-8-9-10-14(17)13(16(19)21-6-3)11-12-15(18)20-5-2/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySWYVCQOTTMOBDY-UONOGXRCSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10492740
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
2-[2-[1-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-3-(3-propylsulfanylpropylsulfanyl)propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69748062
2-[4-Hydroxy-2-oxo-6-[3-(3-propylsulfanylpropylsulfanyl)propyl]oxan-4-yl]acetic acid
CID 141186625
2-[2-[6-[5-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-5-methylhexyl]sulfanylhexan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 142135486
1-O-[2-(2-ethoxyethoxy)ethyl] 5-O-methyl 3-O-octan-3-yl 6-(2,3-dihydroxypropylsulfanyl)-1,5-dimethylhexane-1,3,5-tricarboxylate
CID 166501278
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 (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10613484
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10660106
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10827377

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate?
The IUPAC name of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate (CID 10495815) is ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate.
What is the SMILES notation for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate?
The canonical SMILES for ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate is CCCCCC[C@@H](O)[C@H](CCC(=O)OCC)C(=O)SCC.
What is the InChIKey of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate?
The InChIKey is SWYVCQOTTMOBDY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H30O4S/c1-4-7-8-9-10-14(17)13(16(19)21-6-3)11-12-15(18)20-5-2/h13-14,17H,4-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate?
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate has a molecular weight of 318.48 g/mol, XLogP of 3.56, 12 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-hydroxyundecanoate is sourced from PubChem (CID 10495815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).