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

C14H26O4S2 — CID 10591962

IUPACethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C14H26O4S2/c1-5-13(16,11(4)12(15)18-7-3)14(6-2)19-9-8-10-20(14)17/h11,16H,5-10H2,1-4H3/t11-,13-,14-,20-/m1/s1
InChIKeyOQTSDVUZHSGQCV-HKRMSWLHSA-N
MW322.49 g/mol
LogP2.32
Rot. Bonds6

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

ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate (PubChem CID 10591962) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
PubChem CID10591962
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Nameethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate
SMILESCCOC(=O)[C@@H](C)[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C14H26O4S2/c1-5-13(16,11(4)12(15)18-7-3)14(6-2)19-9-8-10-20(14)17/h11,16H,5-10H2,1-4H3/t11-,13-,14-,20-/m1/s1
InChIKeyOQTSDVUZHSGQCV-HKRMSWLHSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R)-3-[(1R,2R)-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
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 79366184
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
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
(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 (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 (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The IUPAC name of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate (CID 10591962) is ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate is CCOC(=O)[C@@H](C)[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O.
What is the InChIKey of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
The InChIKey is OQTSDVUZHSGQCV-HKRMSWLHSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-5-13(16,11(4)12(15)18-7-3)14(6-2)19-9-8-10-20(14)17/h11,16H,5-10H2,1-4H3/t11-,13-,14-,20-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate?
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate has a molecular weight of 322.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 10591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).