(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate

C12H18Cl3NO11 — CID 90995999

IUPAC(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C(C=O)OC(=O)O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO11/c13-12(14,15)10(16)27-9(4(2-18)26-11(24)25)8(23)7(22)6(21)5(20)3(19)1-17/h2-9,16-17,19-23H,1H2,(H,24,25)/b16-10+
InChIKeyWYQIBFYDUIVASL-MHWRWJLKSA-N
MW458.63 g/mol
LogP-2.22
Rot. Bonds10

About (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate

(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate (PubChem CID 90995999) has the molecular formula C12H18Cl3NO11 and a molecular weight of 458.63 g/mol. Its IUPAC name is (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate
PubChem CID90995999
Molecular FormulaC12H18Cl3NO11
Molecular Weight458.63 g/mol
Exact Mass456.99
IUPAC Name(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C(C=O)OC(=O)O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO11/c13-12(14,15)10(16)27-9(4(2-18)26-11(24)25)8(23)7(22)6(21)5(20)3(19)1-17/h2-9,16-17,19-23H,1H2,(H,24,25)/b16-10+
InChIKeyWYQIBFYDUIVASL-MHWRWJLKSA-N
XLogP-2.22
TPSA218.06 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.63
LogP ≤ 5-2.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate
CID 91528330
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2R,3S,4R,5R)-3-(2-aminoacetyl)oxy-4,5,6-trihydroxy-1-oxohexan-2-yl] 2-aminoacetate
CID 91155465
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 173318336

Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate?
The IUPAC name of (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate (CID 90995999) is (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate.
What is the SMILES notation for (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate?
The canonical SMILES for (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C(C=O)OC(=O)O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl.
What is the InChIKey of (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate?
The InChIKey is WYQIBFYDUIVASL-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H18Cl3NO11/c13-12(14,15)10(16)27-9(4(2-18)26-11(24)25)8(23)7(22)6(21)5(20)3(19)1-17/h2-9,16-17,19-23H,1H2,(H,24,25)/b16-10+.
What are the key properties of (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate?
(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate has a molecular weight of 458.63 g/mol, XLogP of -2.22, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate is sourced from PubChem (CID 90995999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).