[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

C10H12Cl3N7O4 — CID 71661266

IUPAC[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N7O4/c1-3-5(17-19-15)7(23-4(2)21)6(18-20-16)8(22-3)24-9(14)10(11,12)13/h3,5-8,14H,1-2H3/b14-9+/t3-,5+,6-,7+,8-/m1/s1
InChIKeyHGRNSUZSGYPZHM-ZDXHISHTSA-N
MW400.61 g/mol
LogP3.38
Rot. Bonds4

About [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (PubChem CID 71661266) has the molecular formula C10H12Cl3N7O4 and a molecular weight of 400.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
PubChem CID71661266
Molecular FormulaC10H12Cl3N7O4
Molecular Weight400.61 g/mol
Exact Mass399.00
IUPAC Name[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N7O4/c1-3-5(17-19-15)7(23-4(2)21)6(18-20-16)8(22-3)24-9(14)10(11,12)13/h3,5-8,14H,1-2H3/b14-9+/t3-,5+,6-,7+,8-/m1/s1
InChIKeyHGRNSUZSGYPZHM-ZDXHISHTSA-N
XLogP3.38
TPSA166.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] benzoate
CID 71662521
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(2R,3R,4R,5S,6R)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14081765
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(2R,3R,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
[(2R,3R,4S,5R,6R)-5-acetyloxy-4-(2-azidoethoxy)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 12994833
[(2R,4R)-5-azido-2-(azidomethyl)-3,3-difluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 139575446
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (CID 71661266) is [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is [H]/N=C(/O[C@H]1O[C@H](C)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The InChIKey is HGRNSUZSGYPZHM-ZDXHISHTSA-N. The full InChI is InChI=1S/C10H12Cl3N7O4/c1-3-5(17-19-15)7(23-4(2)21)6(18-20-16)8(22-3)24-9(14)10(11,12)13/h3,5-8,14H,1-2H3/b14-9+/t3-,5+,6-,7+,8-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate has a molecular weight of 400.61 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 71661266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).