ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium

C13H15NO7Y-2 — CID 159089531

IUPACethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
SMILESCOC1C(OC(C)=O)C2OC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C11H13NO6.C2H3O.Y/c1-3(13)17-9-7-5-4(10(14)12-11(5)15)6(18-7)8(9)16-2;1-2-3;/h4-9H,1-2H3,(H,12,14,15);1H3;/q;-1;/p-1
InChIKeyMDGGXKKMQPCNPR-UHFFFAOYSA-M
MW386.17 g/mol
LogP-0.50
Rot. Bonds2

About ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium

ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium (PubChem CID 159089531) has the molecular formula C13H15NO7Y-2 and a molecular weight of 386.17 g/mol. Its IUPAC name is ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium.

Molecular Properties

Compound Nameethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
PubChem CID159089531
Molecular FormulaC13H15NO7Y-2
Molecular Weight386.17 g/mol
Exact Mass385.99
IUPAC Nameethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
SMILESCOC1C(OC(C)=O)C2OC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y]
InChIInChI=1S/C11H13NO6.C2H3O.Y/c1-3(13)17-9-7-5-4(10(14)12-11(5)15)6(18-7)8(9)16-2;1-2-3;/h4-9H,1-2H3,(H,12,14,15);1H3;/q;-1;/p-1
InChIKeyMDGGXKKMQPCNPR-UHFFFAOYSA-M
XLogP-0.50
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium?
The IUPAC name of ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium (CID 159089531) is ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium.
What is the SMILES notation for ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium?
The canonical SMILES for ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium is COC1C(OC(C)=O)C2OC1C1C(=O)[N-]C(=O)C21.C[C-]=O.[Y].
What is the InChIKey of ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium?
The InChIKey is MDGGXKKMQPCNPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO6.C2H3O.Y/c1-3(13)17-9-7-5-4(10(14)12-11(5)15)6(18-7)8(9)16-2;1-2-3;/h4-9H,1-2H3,(H,12,14,15);1H3;/q;-1;/p-1.
What are the key properties of ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium?
ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium has a molecular weight of 386.17 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium is sourced from PubChem (CID 159089531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).