[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride

C14H21ClO10 — CID 141209353

IUPAC[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride
SMILESCl.[2H]CC(=O)OC1O[C@H](CO)[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20O10.ClH/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17;/h10-15H,5H2,1-4H3;1H/t10-,11-,12+,13-,14?;/m1./s1/i1D,2D,3D,4D;
InChIKeyZUWMXJAGHVIYPV-NRYCISRVSA-N
MW388.79 g/mol
LogP-0.52
Rot. Bonds9

About [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride

[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride (PubChem CID 141209353) has the molecular formula C14H21ClO10 and a molecular weight of 388.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride
PubChem CID141209353
Molecular FormulaC14H21ClO10
Molecular Weight388.79 g/mol
Exact Mass388.11
IUPAC Name[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride
SMILESCl.[2H]CC(=O)OC1O[C@H](CO)[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20O10.ClH/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17;/h10-15H,5H2,1-4H3;1H/t10-,11-,12+,13-,14?;/m1./s1/i1D,2D,3D,4D;
InChIKeyZUWMXJAGHVIYPV-NRYCISRVSA-N
XLogP-0.52
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-deuterioacetate
CID 141299114
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
CID 141343269
[4,5,6-triacetyloxy-2-(chloromethyl)oxan-3-yl] acetate
CID 575606
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride?
The IUPAC name of [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride (CID 141209353) is [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride?
The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride is Cl.[2H]CC(=O)OC1O[C@H](CO)[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride?
The InChIKey is ZUWMXJAGHVIYPV-NRYCISRVSA-N. The full InChI is InChI=1S/C14H20O10.ClH/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17;/h10-15H,5H2,1-4H3;1H/t10-,11-,12+,13-,14?;/m1./s1/i1D,2D,3D,4D;.
What are the key properties of [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride?
[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride has a molecular weight of 388.79 g/mol, XLogP of -0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride is sourced from PubChem (CID 141209353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).