ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate

C12H22O4S2 — CID 10732578

IUPACethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
SMILESCCOC(=O)[C@@H](C)[C@@](C)(O)[C@@]1(C)SCCC[S@]1=O
InChIInChI=1S/C12H22O4S2/c1-5-16-10(13)9(2)11(3,14)12(4)17-7-6-8-18(12)15/h9,14H,5-8H2,1-4H3/t9-,11-,12+,18-/m1/s1
InChIKeyIKEYECOKYRMKRJ-XASULETOSA-N
MW294.44 g/mol
LogP1.54
Rot. Bonds4

About ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate

ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate (PubChem CID 10732578) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
PubChem CID10732578
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Nameethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
SMILESCCOC(=O)[C@@H](C)[C@@](C)(O)[C@@]1(C)SCCC[S@]1=O
InChIInChI=1S/C12H22O4S2/c1-5-16-10(13)9(2)11(3,14)12(4)17-7-6-8-18(12)15/h9,14H,5-8H2,1-4H3/t9-,11-,12+,18-/m1/s1
InChIKeyIKEYECOKYRMKRJ-XASULETOSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate (CID 10732578) is ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate is CCOC(=O)[C@@H](C)[C@@](C)(O)[C@@]1(C)SCCC[S@]1=O.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The InChIKey is IKEYECOKYRMKRJ-XASULETOSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-5-16-10(13)9(2)11(3,14)12(4)17-7-6-8-18(12)15/h9,14H,5-8H2,1-4H3/t9-,11-,12+,18-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate has a molecular weight of 294.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate is sourced from PubChem (CID 10732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).