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

C11H20O4S2 — CID 10493032

IUPACethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
SMILESCCOC(=O)C[C@@](C)(O)[C@]1(C)SCCC[S@]1=O
InChIInChI=1S/C11H20O4S2/c1-4-15-9(12)8-10(2,13)11(3)16-6-5-7-17(11)14/h13H,4-8H2,1-3H3/t10-,11-,17-/m1/s1
InChIKeyPTGPZTSRAWTRNY-CZIZLABSSA-N
MW280.41 g/mol
LogP1.29
Rot. Bonds4

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

ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate (PubChem CID 10493032) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
PubChem CID10493032
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Nameethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
SMILESCCOC(=O)C[C@@](C)(O)[C@]1(C)SCCC[S@]1=O
InChIInChI=1S/C11H20O4S2/c1-4-15-9(12)8-10(2,13)11(3)16-6-5-7-17(11)14/h13H,4-8H2,1-3H3/t10-,11-,17-/m1/s1
InChIKeyPTGPZTSRAWTRNY-CZIZLABSSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
CID 10566780
Ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 55071415
Ethyl 2-fluoro-2-(4-hydroxythian-4-yl)acetate
CID 79366098
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
CID 10518905
ethyl (3R)-3-hydroxy-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10588846
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
CID 10591962
ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10637579
ethyl (2S,3R)-3-hydroxy-2-methyl-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10661484
(3R)-3-[(1S)-1-hydroxy-1-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethyl]oxolan-2-one
CID 10684015
(3R)-3-[(1S)-1-hydroxy-1-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]ethyl]oxolan-2-one
CID 10684016

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate (CID 10493032) is ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate is CCOC(=O)C[C@@](C)(O)[C@]1(C)SCCC[S@]1=O.
What is the InChIKey of ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
The InChIKey is PTGPZTSRAWTRNY-CZIZLABSSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-4-15-9(12)8-10(2,13)11(3)16-6-5-7-17(11)14/h13H,4-8H2,1-3H3/t10-,11-,17-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate?
ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate has a molecular weight of 280.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate is sourced from PubChem (CID 10493032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).