[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate

C14H18Cl3NO9 — CID 142704307

IUPAC[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO9/c1-5(19)23-4-8-10(24-6(2)20)11(25-7(3)21)9(22)12(26-8)27-13(18)14(15,16)17/h8-12,18,22H,4H2,1-3H3/b18-13+/t8-,9+,10-,11-,12?/m1/s1/i1D,2D,3D
InChIKeyYHNPEEVSAPOOQL-XSOAKJIYSA-N
MW453.67 g/mol
LogP0.86
Rot. Bonds8

About [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate (PubChem CID 142704307) has the molecular formula C14H18Cl3NO9 and a molecular weight of 453.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate
PubChem CID142704307
Molecular FormulaC14H18Cl3NO9
Molecular Weight453.67 g/mol
Exact Mass452.02
IUPAC Name[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3NO9/c1-5(19)23-4-8-10(24-6(2)20)11(25-7(3)21)9(22)12(26-8)27-13(18)14(15,16)17/h8-12,18,22H,4H2,1-3H3/b18-13+/t8-,9+,10-,11-,12?/m1/s1/i1D,2D,3D
InChIKeyYHNPEEVSAPOOQL-XSOAKJIYSA-N
XLogP0.86
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708368
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100
[(3S,5S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122532655
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 134878670
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate (CID 142704307) is [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate is [H]/N=C(/OC1O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is YHNPEEVSAPOOQL-XSOAKJIYSA-N. The full InChI is InChI=1S/C14H18Cl3NO9/c1-5(19)23-4-8-10(24-6(2)20)11(25-7(3)21)9(22)12(26-8)27-13(18)14(15,16)17/h8-12,18,22H,4H2,1-3H3/b18-13+/t8-,9+,10-,11-,12?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 453.67 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-bis[(2-deuterioacetyl)oxy]-5-hydroxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 142704307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).