[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate

C25H37NO8 — CID 134811905

IUPAC[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate
SMILES[2H]CC(C)(C)C(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)C(C)(C)C[2H])[C@@H]1O
InChIInChI=1S/C25H37NO8/c1-15(27)26-18-20(34-23(30)25(5,6)7)19(28)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20-,21?/m1/s1/i2D,5D
InChIKeyAXZVOAQLBDIYHS-INWFASNVSA-N
MW481.58 g/mol
LogP2.34
Rot. Bonds7

About [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate (PubChem CID 134811905) has the molecular formula C25H37NO8 and a molecular weight of 481.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate
PubChem CID134811905
Molecular FormulaC25H37NO8
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate
SMILES[2H]CC(C)(C)C(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)C(C)(C)C[2H])[C@@H]1O
InChIInChI=1S/C25H37NO8/c1-15(27)26-18-20(34-23(30)25(5,6)7)19(28)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20-,21?/m1/s1/i2D,5D
InChIKeyAXZVOAQLBDIYHS-INWFASNVSA-N
XLogP2.34
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate (CID 134811905) is [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate is [2H]CC(C)(C)C(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)C(C)(C)C[2H])[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate?
The InChIKey is AXZVOAQLBDIYHS-INWFASNVSA-N. The full InChI is InChI=1S/C25H37NO8/c1-15(27)26-18-20(34-23(30)25(5,6)7)19(28)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20-,21?/m1/s1/i2D,5D.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate?
[(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate has a molecular weight of 481.58 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-4-(3-deuterio-2,2-dimethylpropanoyl)oxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 3-deuterio-2,2-dimethylpropanoate is sourced from PubChem (CID 134811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).