[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate

C21H25NO12 — CID 139829249

IUPAC[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2C)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H25NO12/c1-10-8-15(22(27)28)6-7-16(10)33-21-20(32-14(5)26)19(31-13(4)25)18(30-12(3)24)17(34-21)9-29-11(2)23/h6-8,17-21H,9H2,1-5H3/t17-,18+,19+,20-,21?/m1/s1/i2D,3D,4D,5D
InChIKeyGCHPBYMDTZUXQA-RGYCKVOVSA-N
MW487.45 g/mol
LogP1.37
Rot. Bonds12

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

[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 139829249) has the molecular formula C21H25NO12 and a molecular weight of 487.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate
PubChem CID139829249
Molecular FormulaC21H25NO12
Molecular Weight487.45 g/mol
Exact Mass487.16
IUPAC Name[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2C)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H]
InChIInChI=1S/C21H25NO12/c1-10-8-15(22(27)28)6-7-16(10)33-21-20(32-14(5)26)19(31-13(4)25)18(30-12(3)24)17(34-21)9-29-11(2)23/h6-8,17-21H,9H2,1-5H3/t17-,18+,19+,20-,21?/m1/s1/i2D,3D,4D,5D
InChIKeyGCHPBYMDTZUXQA-RGYCKVOVSA-N
XLogP1.37
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate (CID 139829249) is [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2C)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is GCHPBYMDTZUXQA-RGYCKVOVSA-N. The full InChI is InChI=1S/C21H25NO12/c1-10-8-15(22(27)28)6-7-16(10)33-21-20(32-14(5)26)19(31-13(4)25)18(30-12(3)24)17(34-21)9-29-11(2)23/h6-8,17-21H,9H2,1-5H3/t17-,18+,19+,20-,21?/m1/s1/i2D,3D,4D,5D.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 487.45 g/mol, XLogP of 1.37, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(2-methyl-4-nitrophenoxy)oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 139829249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).