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

C20H7ClI4O5 — CID 70537733

IUPAC1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(Cl)c32)c2c(I)c(I)c(I)c(I)c21
InChIInChI=1S/C20H7ClI4O5/c21-9-3-7(27)5-11-13(9)20(8-2-1-6(26)4-10(8)29-11)14-12(19(28)30-20)15(22)17(24)18(25)16(14)23/h1-5,26-27H
InChIKeyWGLUCGLFFIGFRV-UHFFFAOYSA-N
MW870.34 g/mol
LogP6.74
Rot. Bonds

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

1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 70537733) has the molecular formula C20H7ClI4O5 and a molecular weight of 870.34 g/mol. Its IUPAC name is 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID70537733
Molecular FormulaC20H7ClI4O5
Molecular Weight870.34 g/mol
Exact Mass869.62
IUPAC Name1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(Cl)c32)c2c(I)c(I)c(I)c(I)c21
InChIInChI=1S/C20H7ClI4O5/c21-9-3-7(27)5-11-13(9)20(8-2-1-6(26)4-10(8)29-11)14-12(19(28)30-20)15(22)17(24)18(25)16(14)23/h1-5,26-27H
InChIKeyWGLUCGLFFIGFRV-UHFFFAOYSA-N
XLogP6.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.34
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 70537733) is 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3cc(O)cc(Cl)c32)c2c(I)c(I)c(I)c(I)c21.
What is the InChIKey of 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is WGLUCGLFFIGFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7ClI4O5/c21-9-3-7(27)5-11-13(9)20(8-2-1-6(26)4-10(8)29-11)14-12(19(28)30-20)15(22)17(24)18(25)16(14)23/h1-5,26-27H.
What are the key properties of 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 870.34 g/mol, XLogP of 6.74, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 70537733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).