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

C11H18Cl3NO9 — CID 91528330

IUPAC(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C=O)C(O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO9/c12-11(13,14)10(15)24-4(2-17)6(20)8(22)9(23)7(21)5(19)3(18)1-16/h2-9,15-16,18-23H,1H2/b15-10+
InChIKeySBTPZYFNUIGAGO-XNTDXEJSSA-N
MW414.62 g/mol
LogP-2.92
Rot. Bonds9

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

(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate (PubChem CID 91528330) has the molecular formula C11H18Cl3NO9 and a molecular weight of 414.62 g/mol. Its IUPAC name is (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate
PubChem CID91528330
Molecular FormulaC11H18Cl3NO9
Molecular Weight414.62 g/mol
Exact Mass413.00
IUPAC Name(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C=O)C(O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO9/c12-11(13,14)10(15)24-4(2-17)6(20)8(22)9(23)7(21)5(19)3(18)1-16/h2-9,15-16,18-23H,1H2/b15-10+
InChIKeySBTPZYFNUIGAGO-XNTDXEJSSA-N
XLogP-2.92
TPSA191.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 5-2.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

(2-carboxyoxy-4,5,6,7,8,9-hexahydroxy-1-oxononan-3-yl) 2,2,2-trichloroethanimidate
CID 90995999
[(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
[(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,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
(2S,3S,4R,5R)-2-(2-chloroethoxy)-3,4,5,6-tetrahydroxyhexanal
CID 146242612
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536
(3S)-3-amino-4-oxo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 54323997
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 57134654
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate?
The IUPAC name of (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate (CID 91528330) is (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate.
What is the SMILES notation for (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate?
The canonical SMILES for (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C=O)C(O)C(O)C(O)C(O)C(O)C(O)CO)C(Cl)(Cl)Cl.
What is the InChIKey of (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate?
The InChIKey is SBTPZYFNUIGAGO-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H18Cl3NO9/c12-11(13,14)10(15)24-4(2-17)6(20)8(22)9(23)7(21)5(19)3(18)1-16/h2-9,15-16,18-23H,1H2/b15-10+.
What are the key properties of (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate?
(3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate has a molecular weight of 414.62 g/mol, XLogP of -2.92, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6,7,8,9-heptahydroxy-1-oxononan-2-yl) 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91528330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).