(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

C12H20O5 — CID 159848243

IUPAC(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C12H20O5/c1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h8-10H,3-7H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKeyFXULBMRWFFRPIR-IVZWLZJFSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds5

About (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid

(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (PubChem CID 159848243) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
PubChem CID159848243
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid
SMILESCC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1
InChIInChI=1S/C12H20O5/c1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h8-10H,3-7H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1
InChIKeyFXULBMRWFFRPIR-IVZWLZJFSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-(4-fluorocyclohexyl)-4-methoxy-4-oxobutanoic acid
CID 158019627
dimethyl 2-(oxolan-2-yl)butanedioate
CID 3877780
methyl 3-(2-ethylmorpholin-4-yl)butanoate
CID 43562857
2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
CID 95335801
2-[(1R,3S,6R)-3-hydroxy-6-methylcycloheptyl]-4-methoxy-4-oxobutanoic acid;8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 162225863
methyl 3-(ethylamino)-3-(oxan-4-yl)propanoate
CID 65235068
(2R)-2-(oxan-4-yl)butanedioic acid
CID 129389221
2-ethyl-N-methoxyoxan-4-amine
CID 82706412
methyl 3-(dimethylamino)-3-(oxan-4-yl)propanoate
CID 116910252
(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
CID 162225332
(2S)-2-[(2R,4S,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-4-methoxy-4-oxobutanoic acid
CID 162225331
4-[[(2-ethyloxan-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid (CID 159848243) is (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is CC[C@@H]1C[C@@H]([C@@H](CC(=O)OC)C(=O)O)CCO1.
What is the InChIKey of (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is FXULBMRWFFRPIR-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-9-6-8(4-5-17-9)10(12(14)15)7-11(13)16-2/h8-10H,3-7H2,1-2H3,(H,14,15)/t8-,9+,10+/m0/s1.
What are the key properties of (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid?
(2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,4S)-2-ethyloxan-4-yl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 159848243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).