3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H6I6O5 — CID 22256072

IUPAC3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c1ccc(I)c2I
InChIInChI=1S/C20H6I6O5/c21-8-2-1-5-11(12(8)24)20(31-19(5)29)6-3-9(22)15(27)13(25)17(6)30-18-7(20)4-10(23)16(28)14(18)26/h1-4,27-28H
InChIKeyJAAADMSOSFQJIW-UHFFFAOYSA-N
MW1087.69 g/mol
LogP7.29
Rot. Bonds

About 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 22256072) has the molecular formula C20H6I6O5 and a molecular weight of 1087.69 g/mol. Its IUPAC name is 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID22256072
Molecular FormulaC20H6I6O5
Molecular Weight1087.69 g/mol
Exact Mass1087.45
IUPAC Name3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c1ccc(I)c2I
InChIInChI=1S/C20H6I6O5/c21-8-2-1-5-11(12(8)24)20(31-19(5)29)6-3-9(22)15(27)13(25)17(6)30-18-7(20)4-10(23)16(28)14(18)26/h1-4,27-28H
InChIKeyJAAADMSOSFQJIW-UHFFFAOYSA-N
XLogP7.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.69
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 22256072) is 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c1ccc(I)c2I.
What is the InChIKey of 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JAAADMSOSFQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6I6O5/c21-8-2-1-5-11(12(8)24)20(31-19(5)29)6-3-9(22)15(27)13(25)17(6)30-18-7(20)4-10(23)16(28)14(18)26/h1-4,27-28H.
What are the key properties of 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 1087.69 g/mol, XLogP of 7.29, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 22256072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).