3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H11IO5 — CID 12994513

IUPAC3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(I)cc21
InChIInChI=1S/C20H11IO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H
InChIKeyVLFPYWCZCNDOFX-UHFFFAOYSA-N
MW458.21 g/mol
LogP4.27
Rot. Bonds

About 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 12994513) has the molecular formula C20H11IO5 and a molecular weight of 458.21 g/mol. Its IUPAC name is 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID12994513
Molecular FormulaC20H11IO5
Molecular Weight458.21 g/mol
Exact Mass457.97
IUPAC Name3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(I)cc21
InChIInChI=1S/C20H11IO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H
InChIKeyVLFPYWCZCNDOFX-UHFFFAOYSA-N
XLogP4.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.21
LogP ≤ 54.27
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-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 12994513) is 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(I)cc21.
What is the InChIKey of 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is VLFPYWCZCNDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11IO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H.
What are the key properties of 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 458.21 g/mol, XLogP of 4.27, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 12994513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).