bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)

C17H12O10Y2 — CID 58823072

IUPACbis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
SMILESO=C1OC(=O)c2cc(O)ccc21.O=C1OC(=O)c2cc(O)ccc21.OCO.[Y].[Y]
InChIInChI=1S/2C8H4O4.CH4O2.2Y/c2*9-4-1-2-5-6(3-4)8(11)12-7(5)10;2-1-3;;/h2*1-3,9H;2-3H,1H2;;
InChIKeyDOFMINABUHIBPP-UHFFFAOYSA-N
MW554.09 g/mol
LogP0.33
Rot. Bonds

About bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)

bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium) (PubChem CID 58823072) has the molecular formula C17H12O10Y2 and a molecular weight of 554.09 g/mol. Its IUPAC name is bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium).

Molecular Properties

Compound Namebis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
PubChem CID58823072
Molecular FormulaC17H12O10Y2
Molecular Weight554.09 g/mol
Exact Mass553.85
IUPAC Namebis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
SMILESO=C1OC(=O)c2cc(O)ccc21.O=C1OC(=O)c2cc(O)ccc21.OCO.[Y].[Y]
InChIInChI=1S/2C8H4O4.CH4O2.2Y/c2*9-4-1-2-5-6(3-4)8(11)12-7(5)10;2-1-3;;/h2*1-3,9H;2-3H,1H2;;
InChIKeyDOFMINABUHIBPP-UHFFFAOYSA-N
XLogP0.33
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
5-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-oxopropyl]-2-benzofuran-1,3-dione
CID 155366189
3,9-dihydroxybenzo[b][1,4]benzodioxepin-6-one
CID 58652990
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
2-hydroxyanthracene-9,10-dione
CID 11796
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
5-(sulfanylmethyl)-2-benzofuran-1,3-dione
CID 175344523
5-[(1,3-dioxo-2-benzofuran-5-yl)methoxysulfanyloxymethyl]-2-benzofuran-1,3-dione
CID 147272198
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
2-benzofuran-1,3-dione
CID 163894732

Frequently Asked Questions

What is the IUPAC name of bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)?
The IUPAC name of bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium) (CID 58823072) is bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium).
What is the SMILES notation for bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)?
The canonical SMILES for bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium) is O=C1OC(=O)c2cc(O)ccc21.O=C1OC(=O)c2cc(O)ccc21.OCO.[Y].[Y].
What is the InChIKey of bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)?
The InChIKey is DOFMINABUHIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4O4.CH4O2.2Y/c2*9-4-1-2-5-6(3-4)8(11)12-7(5)10;2-1-3;;/h2*1-3,9H;2-3H,1H2;;.
What are the key properties of bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)?
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium) has a molecular weight of 554.09 g/mol, XLogP of 0.33, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium) is sourced from PubChem (CID 58823072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).