[6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C30H16Cl2I2O8 — CID 122650992

About [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 122650992) has the molecular formula C30H16Cl2I2O8 and a molecular weight of 829.16 g/mol. Its IUPAC name is [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

• Compound Name: [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• PubChem CID: 122650992
• Molecular Formula: C30H16Cl2I2O8
• Molecular Weight: 829.16 g/mol
• Exact Mass: 827.83
• IUPAC Name: [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
• SMILES: CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(Oc3cc(I)c(OC(C)=O)c(I)c3)cc1O2
• InChI: InChI=1S/C30H16Cl2I2O8/c1-13(35)38-26-11-24-18(9-20(26)31)30(17-6-4-3-5-16(17)29(37)42-30)19-10-21(32)27(12-25(19)41-24)40-15-7-22(33)28(23(34)8-15)39-14(2)36/h3-12H,1-2H3
• InChIKey: SNCLXCIWBJRPCJ-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.16
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The IUPAC name of [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 122650992) is [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

What is the SMILES notation for [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The canonical SMILES for [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(Oc3cc(I)c(OC(C)=O)c(I)c3)cc1O2.

What is the InChIKey of [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

The InChIKey is SNCLXCIWBJRPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2I2O8/c1-13(35)38-26-11-24-18(9-20(26)31)30(17-6-4-3-5-16(17)29(37)42-30)19-10-21(32)27(12-25(19)41-24)40-15-7-22(33)28(23(34)8-15)39-14(2)36/h3-12H,1-2H3.

What are the key properties of [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?

[6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 829.16 g/mol, XLogP of 8.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-(4-acetyloxy-3,5-diiodophenoxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 122650992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).