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

C13H24O4S2 — CID 122408505

IUPACethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19-/m1/s1
InChIKeyZHGJFEAPQONLER-VLXJIEOASA-N
MW308.46 g/mol
LogP2.07
Rot. Bonds6

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

ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (PubChem CID 122408505) has the molecular formula C13H24O4S2 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
PubChem CID122408505
Molecular FormulaC13H24O4S2
Molecular Weight308.46 g/mol
Exact Mass308.11
IUPAC Nameethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
SMILESCCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O
InChIInChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19-/m1/s1
InChIKeyZHGJFEAPQONLER-VLXJIEOASA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
CID 101008152
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3-methyl-3-pyrrolidin-1-ylpentanoate
CID 64529180
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920855
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The IUPAC name of ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate (CID 122408505) is ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate.
What is the SMILES notation for ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The canonical SMILES for ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is CCOC(=O)C[C@](O)(CC)[C@]1(CC)SCCC[S@]1=O.
What is the InChIKey of ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
The InChIKey is ZHGJFEAPQONLER-VLXJIEOASA-N. The full InChI is InChI=1S/C13H24O4S2/c1-4-12(15,10-11(14)17-6-3)13(5-2)18-8-7-9-19(13)16/h15H,4-10H2,1-3H3/t12-,13-,19-/m1/s1.
What are the key properties of ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate?
ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate has a molecular weight of 308.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate is sourced from PubChem (CID 122408505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).