acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury

C24H16Hg2O9 — CID 16683084

IUPACacetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
SMILESCC(=O)O[Hg]c1c(O)ccc2c1Oc1c(ccc(O)c1[Hg]OC(C)=O)C21OC(=O)c2ccccc21
InChIInChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyQSZMOZPZBXFCDN-UHFFFAOYSA-L
MW849.56 g/mol
LogP2.04
Rot. Bonds4

About acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury

acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury (PubChem CID 16683084) has the molecular formula C24H16Hg2O9 and a molecular weight of 849.56 g/mol. Its IUPAC name is acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury.

Molecular Properties

Compound Nameacetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
PubChem CID16683084
Molecular FormulaC24H16Hg2O9
Molecular Weight849.56 g/mol
Exact Mass852.02
IUPAC Nameacetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
SMILESCC(=O)O[Hg]c1c(O)ccc2c1Oc1c(ccc(O)c1[Hg]OC(C)=O)C21OC(=O)c2ccccc21
InChIInChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyQSZMOZPZBXFCDN-UHFFFAOYSA-L
XLogP2.04
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.56
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
[6-carboxy-3',6'-dihydroxy-3-oxo-5'-[(2,2,2-trifluoroacetyl)oxymercurio]spiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(2,2,2-trifluoroacetyl)oxymercury
CID 169435603
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)amino]urea
CID 162511997
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury?
The IUPAC name of acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury (CID 16683084) is acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury.
What is the SMILES notation for acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury?
The canonical SMILES for acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury is CC(=O)O[Hg]c1c(O)ccc2c1Oc1c(ccc(O)c1[Hg]OC(C)=O)C21OC(=O)c2ccccc21.
What is the InChIKey of acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury?
The InChIKey is QSZMOZPZBXFCDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;/q;;;2*+1/p-2.
What are the key properties of acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury?
acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury has a molecular weight of 849.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury is sourced from PubChem (CID 16683084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).