[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C14H20O9 — CID 139782838

IUPAC[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1/i1D,2D,3D,4D
InChIKeyULWHEXUWXLOVPV-BQFYTNPGSA-N
MW336.33 g/mol
LogP-0.26
Rot. Bonds9

About [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139782838) has the molecular formula C14H20O9 and a molecular weight of 336.33 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID139782838
Molecular FormulaC14H20O9
Molecular Weight336.33 g/mol
Exact Mass336.14
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1/i1D,2D,3D,4D
InChIKeyULWHEXUWXLOVPV-BQFYTNPGSA-N
XLogP-0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
CID 526606
[(2R,3R,5S)-3,4-diacetyloxy-5-(1-hydroxyethoxy)oxan-2-yl]methyl acetate
CID 135193868
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(2R,3S,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-fluorooxolan-2-yl]methyl 2-deuterioacetate
CID 164929059
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(2S,3R,4S,5S)-3-acetamido-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 139093780
[(2R,3S,4S,5R)-3,4,6-tris[(2-deuterioacetyl)oxy]-5-prop-2-enoxyoxan-2-yl]methyl 2-deuterioacetate
CID 139627234

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 139782838) is [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC[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,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is ULWHEXUWXLOVPV-BQFYTNPGSA-N. The full InChI is InChI=1S/C14H20O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h11-14H,5-6H2,1-4H3/t11-,12+,13-,14-/m1/s1/i1D,2D,3D,4D.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 336.33 g/mol, XLogP of -0.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139782838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).