methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate

C11H20O4S — CID 15680387

IUPACmethyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)[C@H](O)C[C@@H](C)SC(C)=O
InChIInChI=1S/C11H20O4S/c1-7(16-8(2)12)6-9(13)11(3,4)10(14)15-5/h7,9,13H,6H2,1-5H3/t7-,9-/m1/s1
InChIKeyCFKMOOFHAYNMBJ-VXNVDRBHSA-N
MW248.34 g/mol
LogP1.60
Rot. Bonds5

About methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate

methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate (PubChem CID 15680387) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
PubChem CID15680387
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)[C@H](O)C[C@@H](C)SC(C)=O
InChIInChI=1S/C11H20O4S/c1-7(16-8(2)12)6-9(13)11(3,4)10(14)15-5/h7,9,13H,6H2,1-5H3/t7-,9-/m1/s1
InChIKeyCFKMOOFHAYNMBJ-VXNVDRBHSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.60
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

6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
CID 11095730
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624920
methyl (3S,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624924
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
5-Ethylsulfanyl-3-hydroxyhexanoic acid
CID 18959783
3-Hydroxy-6-propylsulfanylhexanoic acid
CID 78063013
4-(4-Ethyl-4-methylhexyl)sulfanyl-3-formyloxybutanoic acid
CID 89593831

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The IUPAC name of methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate (CID 15680387) is methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate.
What is the SMILES notation for methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The canonical SMILES for methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate is COC(=O)C(C)(C)[C@H](O)C[C@@H](C)SC(C)=O.
What is the InChIKey of methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
The InChIKey is CFKMOOFHAYNMBJ-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H20O4S/c1-7(16-8(2)12)6-9(13)11(3,4)10(14)15-5/h7,9,13H,6H2,1-5H3/t7-,9-/m1/s1.
What are the key properties of methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate?
methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate has a molecular weight of 248.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-acetylsulfanyl-3-hydroxy-2,2-dimethylhexanoate is sourced from PubChem (CID 15680387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).