methyl (2R,4R)-2,4,5-triacetyloxypentanoate

C12H18O8 — CID 11119804

IUPACmethyl (2R,4R)-2,4,5-triacetyloxypentanoate
SMILESCOC(=O)[C@@H](C[C@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H18O8/c1-7(13)18-6-10(19-8(2)14)5-11(12(16)17-4)20-9(3)15/h10-11H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyLJTHLCQCQFKPEM-GHMZBOCLSA-N
MW290.27 g/mol
LogP-0.02
Rot. Bonds7

About methyl (2R,4R)-2,4,5-triacetyloxypentanoate

methyl (2R,4R)-2,4,5-triacetyloxypentanoate (PubChem CID 11119804) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl (2R,4R)-2,4,5-triacetyloxypentanoate.

Molecular Properties

Compound Namemethyl (2R,4R)-2,4,5-triacetyloxypentanoate
PubChem CID11119804
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namemethyl (2R,4R)-2,4,5-triacetyloxypentanoate
SMILESCOC(=O)[C@@H](C[C@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H18O8/c1-7(13)18-6-10(19-8(2)14)5-11(12(16)17-4)20-9(3)15/h10-11H,5-6H2,1-4H3/t10-,11-/m1/s1
InChIKeyLJTHLCQCQFKPEM-GHMZBOCLSA-N
XLogP-0.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
methyl 3-acetyloxy-2-iodopropanoate
CID 86690416
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
1-O-ethyl 5-O-methyl (2S,4S)-2-acetyl-4-acetyloxypentanedioate
CID 131862649
2,3-diacetyloxypropyl 2-hydroperoxyacetate
CID 88932780
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
(2-acetyloxy-5-bromopentyl) acetate
CID 72961243
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2,4,5-triacetyloxypentanoate?
The IUPAC name of methyl (2R,4R)-2,4,5-triacetyloxypentanoate (CID 11119804) is methyl (2R,4R)-2,4,5-triacetyloxypentanoate.
What is the SMILES notation for methyl (2R,4R)-2,4,5-triacetyloxypentanoate?
The canonical SMILES for methyl (2R,4R)-2,4,5-triacetyloxypentanoate is COC(=O)[C@@H](C[C@H](COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (2R,4R)-2,4,5-triacetyloxypentanoate?
The InChIKey is LJTHLCQCQFKPEM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H18O8/c1-7(13)18-6-10(19-8(2)14)5-11(12(16)17-4)20-9(3)15/h10-11H,5-6H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,4R)-2,4,5-triacetyloxypentanoate?
methyl (2R,4R)-2,4,5-triacetyloxypentanoate has a molecular weight of 290.27 g/mol, XLogP of -0.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2,4,5-triacetyloxypentanoate is sourced from PubChem (CID 11119804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).