3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

C40H14I8O10-2 — CID 160978388

IUPAC3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
InChIInChI=1S/2C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25-26H;1-6,25H,(H,27,28)/p-2
InChIKeySZEKVGOIFXHBKE-UHFFFAOYSA-L
MW1669.77 g/mol
LogP10.50
Rot. Bonds2

About 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 160978388) has the molecular formula C40H14I8O10-2 and a molecular weight of 1669.77 g/mol. Its IUPAC name is 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID160978388
Molecular FormulaC40H14I8O10-2
Molecular Weight1669.77 g/mol
Exact Mass1669.30
IUPAC Name3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
InChIInChI=1S/2C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25-26H;1-6,25H,(H,27,28)/p-2
InChIKeySZEKVGOIFXHBKE-UHFFFAOYSA-L
XLogP10.50
TPSA169.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.77
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 160978388) is 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.
What is the InChIKey of 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is SZEKVGOIFXHBKE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25-26H;1-6,25H,(H,27,28)/p-2.
What are the key properties of 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate?
3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 1669.77 g/mol, XLogP of 10.50, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 160978388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).