1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate

C12H18O7 — CID 131862649

IUPAC1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
SMILESCCOC(=O)[C@@H](C[C@H](OC(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C12H18O7/c1-5-18-11(15)9(7(2)13)6-10(12(16)17-4)19-8(3)14/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyCNABJFVCUYKVNI-UWVGGRQHSA-N
MW274.27 g/mol
LogP0.25
Rot. Bonds7

About 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate

1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate (PubChem CID 131862649) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
PubChem CID131862649
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
SMILESCCOC(=O)[C@@H](C[C@H](OC(C)=O)C(=O)OC)C(C)=O
InChIInChI=1S/C12H18O7/c1-5-18-11(15)9(7(2)13)6-10(12(16)17-4)19-8(3)14/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyCNABJFVCUYKVNI-UWVGGRQHSA-N
XLogP0.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl (2R,4R)-2,4,5-triacetyloxypentanoate
CID 11119804
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
CID 159932968
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate (CID 131862649) is 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate is CCOC(=O)[C@@H](C[C@H](OC(C)=O)C(=O)OC)C(C)=O.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate?
The InChIKey is CNABJFVCUYKVNI-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O7/c1-5-18-11(15)9(7(2)13)6-10(12(16)17-4)19-8(3)14/h9-10H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate?
1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate has a molecular weight of 274.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate is sourced from PubChem (CID 131862649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).