ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate

C16H22O4S — CID 10859870

IUPACethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](CC(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C16H22O4S/c1-4-20-15(18)14(17)13(10-11(2)3)16(19)21-12-8-6-5-7-9-12/h5-9,11,13-14,17H,4,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyIWVHYQIWGKCYIS-KGLIPLIRSA-N
MW310.42 g/mol
LogP2.89
Rot. Bonds7

About ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate

ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate (PubChem CID 10859870) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
PubChem CID10859870
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Nameethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](CC(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C16H22O4S/c1-4-20-15(18)14(17)13(10-11(2)3)16(19)21-12-8-6-5-7-9-12/h5-9,11,13-14,17H,4,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyIWVHYQIWGKCYIS-KGLIPLIRSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.89
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

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
CID 11265289
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
methyl (3R,4S)-3-hydroxy-2,2,5-trimethyl-4-phenylsulfanylhexanoate
CID 15680353
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
CID 134871056
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate (CID 10859870) is ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate is CCOC(=O)[C@@H](O)[C@@H](CC(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate?
The InChIKey is IWVHYQIWGKCYIS-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22O4S/c1-4-20-15(18)14(17)13(10-11(2)3)16(19)21-12-8-6-5-7-9-12/h5-9,11,13-14,17H,4,10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate?
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate has a molecular weight of 310.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate is sourced from PubChem (CID 10859870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).