3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid

C27H17Cl2NO11 — CID 54543109

About 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid

3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (PubChem CID 54543109) has the molecular formula C27H17Cl2NO11 and a molecular weight of 602.34 g/mol. Its IUPAC name is 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
• PubChem CID: 54543109
• Molecular Formula: C27H17Cl2NO11
• Molecular Weight: 602.34 g/mol
• Exact Mass: 601.02
• IUPAC Name: 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
• SMILES: COc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2ccc(-c3cc(O)n(C(=O)O)c3O)cc21
• InChI: InChI=1S/C27H17Cl2NO11/c1-38-15-7-13-22(18(28)20(15)32)40-23-14(8-16(39-2)21(33)19(23)29)27(13)12-5-9(3-4-10(12)25(35)41-27)11-6-17(31)30(24(11)34)26(36)37/h3-8,31-34H,1-2H3,(H,36,37)
• InChIKey: ZEQBKPWCPFZNOZ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 177.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.34
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?

The IUPAC name of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (CID 54543109) is 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.

What is the SMILES notation for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?

The canonical SMILES for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is COc1cc2c(c(Cl)c1O)Oc1c(cc(OC)c(O)c1Cl)C21OC(=O)c2ccc(-c3cc(O)n(C(=O)O)c3O)cc21.

What is the InChIKey of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?

The InChIKey is ZEQBKPWCPFZNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2NO11/c1-38-15-7-13-22(18(28)20(15)32)40-23-14(8-16(39-2)21(33)19(23)29)27(13)12-5-9(3-4-10(12)25(35)41-27)11-6-17(31)30(24(11)34)26(36)37/h3-8,31-34H,1-2H3,(H,36,37).

What are the key properties of 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?

3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid has a molecular weight of 602.34 g/mol, XLogP of 5.40, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is sourced from PubChem (CID 54543109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).