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

C22H10Cl4I2O5 — CID 155184558

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

4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 155184558) has the molecular formula C22H10Cl4I2O5 and a molecular weight of 749.94 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 155184558
• Molecular Formula: C22H10Cl4I2O5
• Molecular Weight: 749.94 g/mol
• Exact Mass: 747.74
• IUPAC Name: 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: Cc1cc2c(c(I)c1O)Oc1c(cc(C)c(O)c1I)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
• InChI: InChI=1S/C22H10Cl4I2O5/c1-5-3-7-19(15(27)17(5)29)32-20-8(4-6(2)18(30)16(20)28)22(7)10-9(21(31)33-22)11(23)13(25)14(26)12(10)24/h3-4,29-30H,1-2H3
• InChIKey: JHWWCYMZRVBBJA-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.94
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 155184558) is 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(c(I)c1O)Oc1c(cc(C)c(O)c1I)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.

What is the InChIKey of 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is JHWWCYMZRVBBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4I2O5/c1-5-3-7-19(15(27)17(5)29)32-20-8(4-6(2)18(30)16(20)28)22(7)10-9(21(31)33-22)11(23)13(25)14(26)12(10)24/h3-4,29-30H,1-2H3.

What are the key properties of 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one?

4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 749.94 g/mol, XLogP of 8.11, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 155184558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).