ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate

C13H24O4S — CID 15321895

IUPACethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
SMILESCCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](O)C(C)C
InChIInChI=1S/C13H24O4S/c1-5-17-11(14)8-7-10(12(15)9(3)4)13(16)18-6-2/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeySCFBHXBKZVZFAY-PWSUYJOCSA-N
MW276.40 g/mol
LogP2.24
Rot. Bonds8

About ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate

ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate (PubChem CID 15321895) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
PubChem CID15321895
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nameethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
SMILESCCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](O)C(C)C
InChIInChI=1S/C13H24O4S/c1-5-17-11(14)8-7-10(12(15)9(3)4)13(16)18-6-2/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeySCFBHXBKZVZFAY-PWSUYJOCSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.24
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 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
(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
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
ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 15321896

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate?
The IUPAC name of ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate (CID 15321895) is ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate.
What is the SMILES notation for ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate?
The canonical SMILES for ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate is CCOC(=O)CC[C@@H](C(=O)SCC)[C@@H](O)C(C)C.
What is the InChIKey of ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate?
The InChIKey is SCFBHXBKZVZFAY-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-17-11(14)8-7-10(12(15)9(3)4)13(16)18-6-2/h9-10,12,15H,5-8H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate?
ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate has a molecular weight of 276.40 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate is sourced from PubChem (CID 15321895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).