ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium

C14H17NO6Y-2 — CID 58843021

IUPACethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
SMILESCOC1C2CC(C1OC(C)=O)C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C12H15NO5.C2H3O.Y/c1-4(14)18-10-6-3-5(9(10)17-2)7-8(6)12(16)13-11(7)15;1-2-3;/h5-10H,3H2,1-2H3,(H,13,15,16);1H3;/q;-1;/p-1
InChIKeyIASVGKVOVFACLS-UHFFFAOYSA-M
MW384.20 g/mol
LogP0.37
Rot. Bonds2

About ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium

ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium (PubChem CID 58843021) has the molecular formula C14H17NO6Y-2 and a molecular weight of 384.20 g/mol. Its IUPAC name is ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium.

Molecular Properties

Compound Nameethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
PubChem CID58843021
Molecular FormulaC14H17NO6Y-2
Molecular Weight384.20 g/mol
Exact Mass384.01
IUPAC Nameethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
SMILESCOC1C2CC(C1OC(C)=O)C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C12H15NO5.C2H3O.Y/c1-4(14)18-10-6-3-5(9(10)17-2)7-8(6)12(16)13-11(7)15;1-2-3;/h5-10H,3H2,1-2H3,(H,13,15,16);1H3;/q;-1;/p-1
InChIKeyIASVGKVOVFACLS-UHFFFAOYSA-M
XLogP0.37
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium with MolForge

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Launch Full Analysis

Related Compounds

(9-Methoxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 57702224
(9-Hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 57702226
Ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 58843019
(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 90164720
Carbanide;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 146739791
Carbanide;8-hydroxy-9-methoxy-4-azanidatricyclo[5.2.1.02,6]decane-3,5-dione;yttrium
CID 158984479
Carbanide;8,9-dihydroxy-4-azanidatricyclo[5.2.1.02,6]decane-3,5-dione;yttrium
CID 159510694
(9-Acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 91901090
[(1R,2S,6S,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 99806192
[(1R,2R,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 124858890
[(1R,2R,6S,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 124858891
[(1R,2S,6R,7S,8R,9S)-9-acetyloxy-4-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] acetate
CID 124858892

Frequently Asked Questions

What is the IUPAC name of ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The IUPAC name of ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium (CID 58843021) is ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium.
What is the SMILES notation for ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The canonical SMILES for ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium is COC1C2CC(C1OC(C)=O)C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y].
What is the InChIKey of ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The InChIKey is IASVGKVOVFACLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO5.C2H3O.Y/c1-4(14)18-10-6-3-5(9(10)17-2)7-8(6)12(16)13-11(7)15;1-2-3;/h5-10H,3H2,1-2H3,(H,13,15,16);1H3;/q;-1;/p-1.
What are the key properties of ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium has a molecular weight of 384.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium is sourced from PubChem (CID 58843021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).