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

C13H24O4S2 — CID 10518905

IUPACmethyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCC[C@@](O)([C@H](C)C(=O)OC)[C@@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-5-12(15,10(3)11(14)17-4)13(6-2)18-8-7-9-19(13)16/h10,15H,5-9H2,1-4H3/t10-,12-,13+,19-/m1/s1
InChIKeyWVSNMIJBVPOYAS-ZTTNCSQNSA-N
MW308.46 g/mol
LogP1.93
Rot. Bonds5

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

methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate (PubChem CID 10518905) has the molecular formula C13H24O4S2 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
PubChem CID10518905
Molecular FormulaC13H24O4S2
Molecular Weight308.46 g/mol
Exact Mass308.11
IUPAC Namemethyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCC[C@@](O)([C@H](C)C(=O)OC)[C@@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-5-12(15,10(3)11(14)17-4)13(6-2)18-8-7-9-19(13)16/h10,15H,5-9H2,1-4H3/t10-,12-,13+,19-/m1/s1
InChIKeyWVSNMIJBVPOYAS-ZTTNCSQNSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylbutanoate
CID 10566780
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
ethyl (3R)-3-hydroxy-3-[(1R,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10493032
ethyl (3R)-3-hydroxy-3-[(1R,2S)-2-methyl-1-oxo-1,3-dithian-2-yl]butanoate
CID 10588846
(3R)-3-[(1S)-1-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-1-hydroxyethyl]oxolan-2-one
CID 10589752
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
ethane;ethyl (3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
CID 10712083

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The IUPAC name of methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate (CID 10518905) is methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate is CC[C@@](O)([C@H](C)C(=O)OC)[C@@]1(CC)SCCC[S@]1=O.
What is the InChIKey of methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The InChIKey is WVSNMIJBVPOYAS-ZTTNCSQNSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-5-12(15,10(3)11(14)17-4)13(6-2)18-8-7-9-19(13)16/h10,15H,5-9H2,1-4H3/t10-,12-,13+,19-/m1/s1.
What are the key properties of methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate has a molecular weight of 308.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 10518905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).