[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate

C11H16O7 — CID 141246395

IUPAC[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@@H]([C@H](C=O)OC(=O)C[2H])[C@@H](C)OC(=O)C[2H]
InChIInChI=1S/C11H16O7/c1-6(16-7(2)13)11(18-9(4)15)10(5-12)17-8(3)14/h5-6,10-11H,1-4H3/t6-,10+,11-/m1/s1/i2D,3D,4D
InChIKeyCMIDSMWYINFXDB-QRSKJLHJSA-N
MW263.26 g/mol
LogP0.00
Rot. Bonds9

About [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate

[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate (PubChem CID 141246395) has the molecular formula C11H16O7 and a molecular weight of 263.26 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate
PubChem CID141246395
Molecular FormulaC11H16O7
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@@H]([C@H](C=O)OC(=O)C[2H])[C@@H](C)OC(=O)C[2H]
InChIInChI=1S/C11H16O7/c1-6(16-7(2)13)11(18-9(4)15)10(5-12)17-8(3)14/h5-6,10-11H,1-4H3/t6-,10+,11-/m1/s1/i2D,3D,4D
InChIKeyCMIDSMWYINFXDB-QRSKJLHJSA-N
XLogP0.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Succinic acid, 2,3-diethoxy-, diethyl ester
CID 96236
D-Arabinose, 2,3,4,5-tetraacetate
CID 298252
2-Ethoxy-succinic acid diethyl ester
CID 10889368
2,3,4,5-tetra-O-acetyl-aldehydo-l-arabinose
CID 11056229
Rhamnose tetra-acetate
CID 102509658
Fucose, 2,3,4,5-tetraacetate, L-
CID 313745
Butanedioic acid, 2,3-dimethoxy-, diethyl ester
CID 575878
Diethyl (2R,3R)-2,3-dimethoxybutanedioate
CID 11117968
Xylose tetraacetate
CID 11141671
Arabinose-tetracetat
CID 11809288
2,3,4,5-Tetra-O-acetyl-D-ribose
CID 13891330
L-Galactose, 6-deoxy-, 2,3,4,5-tetraacetate
CID 14701098

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate (CID 141246395) is [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate is [2H]CC(=O)O[C@@H]([C@H](C=O)OC(=O)C[2H])[C@@H](C)OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate?
The InChIKey is CMIDSMWYINFXDB-QRSKJLHJSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(16-7(2)13)11(18-9(4)15)10(5-12)17-8(3)14/h5-6,10-11H,1-4H3/t6-,10+,11-/m1/s1/i2D,3D,4D.
What are the key properties of [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate?
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate has a molecular weight of 263.26 g/mol, XLogP of 0.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate is sourced from PubChem (CID 141246395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).