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

C13H15NO6Y-2 — CID 58843019

IUPACethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
SMILESCC(=O)OC1C(O)C2CC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C11H13NO5.C2H3O.Y/c1-3(13)17-9-5-2-4(8(9)14)6-7(5)11(16)12-10(6)15;1-2-3;/h4-9,14H,2H2,1H3,(H,12,15,16);1H3;/q;-1;/p-1
InChIKeyRCUUSNXYAVHPOD-UHFFFAOYSA-M
MW370.17 g/mol
LogP-0.28
Rot. Bonds1

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

ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium (PubChem CID 58843019) has the molecular formula C13H15NO6Y-2 and a molecular weight of 370.17 g/mol. Its IUPAC name is ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium.

Molecular Properties

Compound Nameethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
PubChem CID58843019
Molecular FormulaC13H15NO6Y-2
Molecular Weight370.17 g/mol
Exact Mass370.00
IUPAC Nameethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
SMILESCC(=O)OC1C(O)C2CC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C11H13NO5.C2H3O.Y/c1-3(13)17-9-5-2-4(8(9)14)6-7(5)11(16)12-10(6)15;1-2-3;/h4-9,14H,2H2,1H3,(H,12,15,16);1H3;/q;-1;/p-1
InChIKeyRCUUSNXYAVHPOD-UHFFFAOYSA-M
XLogP-0.28
TPSA111.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S,8S,9S)-8,9-dihydroxy-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 102484573
(1r,2r,6s,7s,8s,9s)-4-Amino-8,9-dihydroxy-4-azatricyclo[5,2,1,0 2,6]decane-3,5-dione
CID 129757055
(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
(1S,2R,6S,7R,8S,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279944
(8S,9R)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279945
(8S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279946
(1S,2R,6S,7R,8R,9S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58279955
Ethanone;(9-methoxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium
CID 58843021
8,9-Dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68340284
(1R,2S,6R,7S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68340287
(1S,2R,6S,7R,8S)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68340507

Frequently Asked Questions

What is the IUPAC name of ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The IUPAC name of ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium (CID 58843019) is ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium.
What is the SMILES notation for ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The canonical SMILES for ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium is CC(=O)OC1C(O)C2CC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y].
What is the InChIKey of ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
The InChIKey is RCUUSNXYAVHPOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO5.C2H3O.Y/c1-3(13)17-9-5-2-4(8(9)14)6-7(5)11(16)12-10(6)15;1-2-3;/h4-9,14H,2H2,1H3,(H,12,15,16);1H3;/q;-1;/p-1.
What are the key properties of ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium?
ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium has a molecular weight of 370.17 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;(9-hydroxy-3,5-dioxo-4-azanidatricyclo[5.2.1.02,6]decan-8-yl) acetate;yttrium is sourced from PubChem (CID 58843019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).