2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid

C16H22O12 — CID 141249183

About 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid

2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid (PubChem CID 141249183) has the molecular formula C16H22O12 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
• PubChem CID: 141249183
• Molecular Formula: C16H22O12
• Molecular Weight: 410.36 g/mol
• Exact Mass: 410.14
• IUPAC Name: 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid
• SMILES: [2H]CC(=O)OC[C@H]1OC(OCC(=O)O)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C16H22O12/c1-7(17)23-5-11-13(25-8(2)18)14(26-9(3)19)15(27-10(4)20)16(28-11)24-6-12(21)22/h11,13-16H,5-6H2,1-4H3,(H,21,22)/t11-,13-,14+,15-,16?/m1/s1/i1D,2D,3D,4D
• InChIKey: TWWYGXIQWBPJMT-GACXJPTKSA-N
• XLogP: -0.83
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.36
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid?

The IUPAC name of 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid (CID 141249183) is 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid?

The canonical SMILES for 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid is [2H]CC(=O)OC[C@H]1OC(OCC(=O)O)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid?

The InChIKey is TWWYGXIQWBPJMT-GACXJPTKSA-N. The full InChI is InChI=1S/C16H22O12/c1-7(17)23-5-11-13(25-8(2)18)14(26-9(3)19)15(27-10(4)20)16(28-11)24-6-12(21)22/h11,13-16H,5-6H2,1-4H3,(H,21,22)/t11-,13-,14+,15-,16?/m1/s1/i1D,2D,3D,4D.

What are the key properties of 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid?

2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid has a molecular weight of 410.36 g/mol, XLogP of -0.83, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 141249183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).