ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate

C14H26O4S — CID 101214568

IUPACethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@@H](CC(C)C)C(=O)SC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-7-18-12(16)11(15)10(8-9(2)3)13(17)19-14(4,5)6/h9-11,15H,7-8H2,1-6H3/t10-,11-/m1/s1
InChIKeyZNTJJPACHYPJTH-GHMZBOCLSA-N
MW290.43 g/mol
LogP2.63
Rot. Bonds6

About ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate

ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate (PubChem CID 101214568) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
PubChem CID101214568
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Nameethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@H](O)[C@@H](CC(C)C)C(=O)SC(C)(C)C
InChIInChI=1S/C14H26O4S/c1-7-18-12(16)11(15)10(8-9(2)3)13(17)19-14(4,5)6/h9-11,15H,7-8H2,1-6H3/t10-,11-/m1/s1
InChIKeyZNTJJPACHYPJTH-GHMZBOCLSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxohexanoate
CID 101522647
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxohexanoate
CID 102088287
Butyl 2-hydroxy-3-methyl-4-oxohexanoate
CID 11138512
Butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 19922595
(2R)-2-[(1R)-2-butoxy-1-hydroxy-2-oxoethyl]-4-methylpentanoic acid
CID 20681212
2-(2-Butoxy-1-hydroxy-2-oxoethyl)-4-methylpentanoic acid
CID 21708937
dipropan-2-yl (2S,3R)-2-hydroxy-3-(2-methylpropyl)butanedioate
CID 53694555
dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylpropyl)butanedioate
CID 56974897
ethyl (2S)-2-hydroxy-3-methyl-4-oxohexanoate
CID 58839409

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate (CID 101214568) is ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate is CCOC(=O)[C@H](O)[C@@H](CC(C)C)C(=O)SC(C)(C)C.
What is the InChIKey of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate?
The InChIKey is ZNTJJPACHYPJTH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H26O4S/c1-7-18-12(16)11(15)10(8-9(2)3)13(17)19-14(4,5)6/h9-11,15H,7-8H2,1-6H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate?
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate has a molecular weight of 290.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate is sourced from PubChem (CID 101214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).