[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate

C8H12Cl3NO5 — CID 18657656

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO5/c1-2-3(13)4(14)5(15)6(16-2)17-7(12)8(9,10)11/h2-6,12-15H,1H3/b12-7+/t2-,3+,4+,5-,6-/m0/s1
InChIKeyPWNPKMLUCPRSBG-QAFHDOCZSA-N
MW308.55 g/mol
LogP0.18
Rot. Bonds1

About [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate

[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 18657656) has the molecular formula C8H12Cl3NO5 and a molecular weight of 308.55 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID18657656
Molecular FormulaC8H12Cl3NO5
Molecular Weight308.55 g/mol
Exact Mass306.98
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO5/c1-2-3(13)4(14)5(15)6(16-2)17-7(12)8(9,10)11/h2-6,12-15H,1H3/b12-7+/t2-,3+,4+,5-,6-/m0/s1
InChIKeyPWNPKMLUCPRSBG-QAFHDOCZSA-N
XLogP0.18
TPSA103.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,6R,7R)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl] 2,2,2-trichloroethanimidate
CID 130278971
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 159461994
2-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyethyl acetate
CID 101235988
actinium;[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 59046303
[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-iodo-6-methyloxan-2-yl]oxy-5-iodo-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11388715
[(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)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 10555857
[(2R,3S)-3-methyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10561589

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate (CID 18657656) is [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is PWNPKMLUCPRSBG-QAFHDOCZSA-N. The full InChI is InChI=1S/C8H12Cl3NO5/c1-2-3(13)4(14)5(15)6(16-2)17-7(12)8(9,10)11/h2-6,12-15H,1H3/b12-7+/t2-,3+,4+,5-,6-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate?
[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 308.55 g/mol, XLogP of 0.18, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 18657656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).