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

C13H18Cl3NO8 — CID 68962833

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1(C(=O)CCC(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)12(25-11(17)13(14,15)16)10(23)9(22)8(21)6(4-18)24-12/h6,8-10,17-18,21-23H,2-4H2,1H3/b17-11+/t6-,8-,9+,10-,12?/m1/s1
InChIKeyWHWOYVIZKMWKQI-GCDUYSPJSA-N
MW422.65 g/mol
LogP-0.54
Rot. Bonds6

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

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 68962833) has the molecular formula C13H18Cl3NO8 and a molecular weight of 422.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID68962833
Molecular FormulaC13H18Cl3NO8
Molecular Weight422.65 g/mol
Exact Mass421.01
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1(C(=O)CCC(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)12(25-11(17)13(14,15)16)10(23)9(22)8(21)6(4-18)24-12/h6,8-10,17-18,21-23H,2-4H2,1H3/b17-11+/t6-,8-,9+,10-,12?/m1/s1
InChIKeyWHWOYVIZKMWKQI-GCDUYSPJSA-N
XLogP-0.54
TPSA157.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

[(2R,3R,4S,5S,6R)-2-acetyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 69461362
[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 68962828
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-N-prop-2-enyloxane-2-carboxamide
CID 67379981
[(3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 91098146
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
[(2S,3S,4S,5S,6R)-2,3-diacetyl-2-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 54299444
2-oxopropanoyl 2-hydroxy-2-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]propaneperoxoate
CID 156963416
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
CID 174916600

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 68962833) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1(C(=O)CCC(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WHWOYVIZKMWKQI-GCDUYSPJSA-N. The full InChI is InChI=1S/C13H18Cl3NO8/c1-5(19)2-3-7(20)12(25-11(17)13(14,15)16)10(23)9(22)8(21)6(4-18)24-12/h6,8-10,17-18,21-23H,2-4H2,1H3/b17-11+/t6-,8-,9+,10-,12?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 422.65 g/mol, XLogP of -0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(4-oxopentanoyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 68962833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).