[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

C25H10F6Hg2O11 — CID 169435603

IUPAC[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
SMILESO=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)c([Hg]OC(=O)C(F)(F)F)c2Oc2c1ccc(O)c2[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C21H10O7.2C2HF3O2.2Hg/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;2*3-2(4,5)1(6)7;;/h1-7,22-23H,(H,24,25);2*(H,6,7);;/q;;;2*+1/p-2
InChIKeyNPOXAWIIQVUFHT-UHFFFAOYSA-L
MW1001.51 g/mol
LogP2.82
Rot. Bonds5

About [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

[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 (PubChem CID 169435603) has the molecular formula C25H10F6Hg2O11 and a molecular weight of 1001.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169435603
Molecular FormulaC25H10F6Hg2O11
Molecular Weight1001.51 g/mol
Exact Mass1003.95
IUPAC Name[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
SMILESO=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)c([Hg]OC(=O)C(F)(F)F)c2Oc2c1ccc(O)c2[Hg]OC(=O)C(F)(F)F
InChIInChI=1S/C21H10O7.2C2HF3O2.2Hg/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;2*3-2(4,5)1(6)7;;/h1-7,22-23H,(H,24,25);2*(H,6,7);;/q;;;2*+1/p-2
InChIKeyNPOXAWIIQVUFHT-UHFFFAOYSA-L
XLogP2.82
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001001.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

acetyloxy-[5'-(acetyloxymercurio)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]mercury
CID 16683084
2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
5-carboxy-3',6'-dihydroxy-3-oxo-5'-sulfospiro[2-benzofuran-1,9'-xanthene]-4'-sulfonate
CID 164936718
disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 102462628
2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 71312236
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
CID 164517277
3',6'-diacetyloxy-2',4',5',7'-tetrafluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 10721007

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)c([Hg]OC(=O)C(F)(F)F)c2Oc2c1ccc(O)c2[Hg]OC(=O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is NPOXAWIIQVUFHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H10O7.2C2HF3O2.2Hg/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;2*3-2(4,5)1(6)7;;/h1-7,22-23H,(H,24,25);2*(H,6,7);;/q;;;2*+1/p-2.
What are the key properties of [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?
[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 has a molecular weight of 1001.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).