[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate

C11H16O8 — CID 141076464

IUPAC[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](O)[C@H](OC(=O)C[2H])[C@H](C=O)OC(=O)C[2H]
InChIInChI=1S/C11H16O8/c1-6(13)17-5-9(16)11(19-8(3)15)10(4-12)18-7(2)14/h4,9-11,16H,5H2,1-3H3/t9-,10+,11+/m1/s1/i1D,2D,3D
InChIKeyXKMJGSIAPCXTJN-CYUGMVOHSA-N
MW279.26 g/mol
LogP-1.03
Rot. Bonds10

About [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate

[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate (PubChem CID 141076464) has the molecular formula C11H16O8 and a molecular weight of 279.26 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
PubChem CID141076464
Molecular FormulaC11H16O8
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@@H](O)[C@H](OC(=O)C[2H])[C@H](C=O)OC(=O)C[2H]
InChIInChI=1S/C11H16O8/c1-6(13)17-5-9(16)11(19-8(3)15)10(4-12)18-7(2)14/h4,9-11,16H,5H2,1-3H3/t9-,10+,11+/m1/s1/i1D,2D,3D
InChIKeyXKMJGSIAPCXTJN-CYUGMVOHSA-N
XLogP-1.03
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate
CID 141246395
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2S,3S,4R,5S)-2-hydroxy-3,4,5-tris(2-methylpropanoyloxy)-6-oxohexyl] 2-methylpropanoate
CID 101130412
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4R)-3-acetyloxy-2,4-dihydroxy-6-oxohexyl] acetate
CID 86654838
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2S,3R,4R,5R)-3-acetyloxy-2,4,5,6-tetrahydroxyhexyl] acetate
CID 102116227
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate?
The IUPAC name of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate (CID 141076464) is [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate is [2H]CC(=O)OC[C@@H](O)[C@H](OC(=O)C[2H])[C@H](C=O)OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate?
The InChIKey is XKMJGSIAPCXTJN-CYUGMVOHSA-N. The full InChI is InChI=1S/C11H16O8/c1-6(13)17-5-9(16)11(19-8(3)15)10(4-12)18-7(2)14/h4,9-11,16H,5H2,1-3H3/t9-,10+,11+/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate?
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate has a molecular weight of 279.26 g/mol, XLogP of -1.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-2-hydroxy-5-oxopentyl] 2-deuterioacetate is sourced from PubChem (CID 141076464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).