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

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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).