3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H11IO5 — CID 10276183

IUPAC3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(I)ccc21
InChIInChI=1S/C20H11IO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H
InChIKeyRWPKKELGSDMONK-UHFFFAOYSA-N
MW458.21 g/mol
LogP4.27
Rot. Bonds

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

3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 10276183) has the molecular formula C20H11IO5 and a molecular weight of 458.21 g/mol. Its IUPAC name is 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID10276183
Molecular FormulaC20H11IO5
Molecular Weight458.21 g/mol
Exact Mass457.97
IUPAC Name3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(I)ccc21
InChIInChI=1S/C20H11IO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H
InChIKeyRWPKKELGSDMONK-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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Related Compounds

3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrobromide
CID 70191033
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 10276183) is 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(I)ccc21.
What is the InChIKey of 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is RWPKKELGSDMONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11IO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H.
What are the key properties of 3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-5-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-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 10276183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).