3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C21H13IO5 — CID 154704217

IUPAC3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(CI)cc21
InChIInChI=1S/C21H13IO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2
InChIKeyNYABAQHOUPPMGQ-UHFFFAOYSA-N
MW472.23 g/mol
LogP4.60
Rot. Bonds1

About 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 154704217) has the molecular formula C21H13IO5 and a molecular weight of 472.23 g/mol. Its IUPAC name is 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID154704217
Molecular FormulaC21H13IO5
Molecular Weight472.23 g/mol
Exact Mass471.98
IUPAC Name3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(CI)cc21
InChIInChI=1S/C21H13IO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2
InChIKeyNYABAQHOUPPMGQ-UHFFFAOYSA-N
XLogP4.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.23
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)methyl acetate
CID 22501387
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
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
4-(2-aminoethyl)phenol;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 66603289

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 154704217) is 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(CI)cc21.
What is the InChIKey of 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is NYABAQHOUPPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13IO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10H2.
What are the key properties of 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 472.23 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 154704217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).