ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate

C11H20O4 — CID 101136322

IUPACethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate
SMILESCCOC(=O)C(C)C1C[C@H](O)C[C@H](C)O1
InChIInChI=1S/C11H20O4/c1-4-14-11(13)8(3)10-6-9(12)5-7(2)15-10/h7-10,12H,4-6H2,1-3H3/t7-,8?,9+,10?/m0/s1
InChIKeyIESQQOQHYFMMBR-QGVKSAJWSA-N
MW216.28 g/mol
LogP1.11
Rot. Bonds3

About ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate

ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate (PubChem CID 101136322) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate
PubChem CID101136322
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate
SMILESCCOC(=O)C(C)C1C[C@H](O)C[C@H](C)O1
InChIInChI=1S/C11H20O4/c1-4-14-11(13)8(3)10-6-9(12)5-7(2)15-10/h7-10,12H,4-6H2,1-3H3/t7-,8?,9+,10?/m0/s1
InChIKeyIESQQOQHYFMMBR-QGVKSAJWSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate with MolForge

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Related Compounds

ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl 2-[(2R,6R)-2,6-dimethyloxan-4-yl]acetate
CID 58938909
ethyl 2-[(1S,2S)-2-methylcyclopentyl]propanoate
CID 10797593
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
ethyl (3S)-3-[(1R,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butanoate
CID 98113502
ethyl 2-pyrrolidin-2-ylpropanoate
CID 12896133
ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126652664
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-piperazin-2-ylpropanoate
CID 175230129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate?
The IUPAC name of ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate (CID 101136322) is ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate?
The canonical SMILES for ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate is CCOC(=O)C(C)C1C[C@H](O)C[C@H](C)O1.
What is the InChIKey of ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate?
The InChIKey is IESQQOQHYFMMBR-QGVKSAJWSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-14-11(13)8(3)10-6-9(12)5-7(2)15-10/h7-10,12H,4-6H2,1-3H3/t7-,8?,9+,10?/m0/s1.
What are the key properties of ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate?
ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate has a molecular weight of 216.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R,6S)-4-hydroxy-6-methyloxan-2-yl]propanoate is sourced from PubChem (CID 101136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).