methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate

C12H16O9 — CID 59899531

IUPACmethyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)COC(C)=O
InChIInChI=1S/C12H16O9/c1-6(13)19-5-9(16)10(20-7(2)14)11(12(17)18-4)21-8(3)15/h10-11H,5H2,1-4H3/t10-,11+/m0/s1
InChIKeyBRUMDOIXZOWYNI-WDEREUQCSA-N
MW304.25 g/mol
LogP-0.85
Rot. Bonds7

About methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate

methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate (PubChem CID 59899531) has the molecular formula C12H16O9 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
PubChem CID59899531
Molecular FormulaC12H16O9
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Namemethyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)COC(C)=O
InChIInChI=1S/C12H16O9/c1-6(13)19-5-9(16)10(20-7(2)14)11(12(17)18-4)21-8(3)15/h10-11H,5H2,1-4H3/t10-,11+/m0/s1
InChIKeyBRUMDOIXZOWYNI-WDEREUQCSA-N
XLogP-0.85
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
CID 87557307
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
methyl (2R,3R)-2,3,5-triacetyloxy-4-hydroxypentanoate
CID 59899532
[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
CID 25228257
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
(3,4-dibromo-2-oxobutyl) acetate
CID 119097688
methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
CID 66701707
(4-acetyloxy-2,3-dioxobutyl) acetate
CID 10679601
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
CID 10968213

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate?
The IUPAC name of methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate (CID 59899531) is methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate.
What is the SMILES notation for methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate?
The canonical SMILES for methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate is COC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)COC(C)=O.
What is the InChIKey of methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate?
The InChIKey is BRUMDOIXZOWYNI-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O9/c1-6(13)19-5-9(16)10(20-7(2)14)11(12(17)18-4)21-8(3)15/h10-11H,5H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate?
methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate has a molecular weight of 304.25 g/mol, XLogP of -0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3,5-triacetyloxy-4-oxopentanoate is sourced from PubChem (CID 59899531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).