(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid

C9H12O8 — CID 2007459

IUPAC(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C9H12O8/c1-4(10)16-6(8(12)13)7(9(14)15-3)17-5(2)11/h6-7H,1-3H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyGVCSACPSWHMFIU-RNFRBKRXSA-N
MW248.19 g/mol
LogP-0.89
Rot. Bonds5

About (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid

(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid (PubChem CID 2007459) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
PubChem CID2007459
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C9H12O8/c1-4(10)16-6(8(12)13)7(9(14)15-3)17-5(2)11/h6-7H,1-3H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyGVCSACPSWHMFIU-RNFRBKRXSA-N
XLogP-0.89
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
CID 146161185
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
CID 59899531
methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
CID 66701707
2,3,4-triacetyloxybutanoic acid
CID 77215762
methyl 2-acetyloxy-3-oxopropanoate
CID 14149598
methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
CID 82036737

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid (CID 2007459) is (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid?
The InChIKey is GVCSACPSWHMFIU-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H12O8/c1-4(10)16-6(8(12)13)7(9(14)15-3)17-5(2)11/h6-7H,1-3H3,(H,12,13)/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid?
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid has a molecular weight of 248.19 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 2007459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).