6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid

C22H10Cl2O9 — CID 54255947

IUPAC6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c2c(c1C(=O)O)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H10Cl2O9/c23-17-14(20(29)30)13(19(27)28)16-15(18(17)24)21(31)33-22(16)9-3-1-7(25)5-11(9)32-12-6-8(26)2-4-10(12)22/h1-6,25-26H,(H,27,28)(H,29,30)
InChIKeyRABRCLMLGCNENL-UHFFFAOYSA-N
MW489.22 g/mol
LogP4.37
Rot. Bonds2

About 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid

6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid (PubChem CID 54255947) has the molecular formula C22H10Cl2O9 and a molecular weight of 489.22 g/mol. Its IUPAC name is 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
PubChem CID54255947
Molecular FormulaC22H10Cl2O9
Molecular Weight489.22 g/mol
Exact Mass487.97
IUPAC Name6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c2c(c1C(=O)O)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H10Cl2O9/c23-17-14(20(29)30)13(19(27)28)16-15(18(17)24)21(31)33-22(16)9-3-1-7(25)5-11(9)32-12-6-8(26)2-4-10(12)22/h1-6,25-26H,(H,27,28)(H,29,30)
InChIKeyRABRCLMLGCNENL-UHFFFAOYSA-N
XLogP4.37
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.22
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid?
The IUPAC name of 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid (CID 54255947) is 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid.
What is the SMILES notation for 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid?
The canonical SMILES for 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid is O=C(O)c1c(Cl)c(Cl)c2c(c1C(=O)O)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid?
The InChIKey is RABRCLMLGCNENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2O9/c23-17-14(20(29)30)13(19(27)28)16-15(18(17)24)21(31)33-22(16)9-3-1-7(25)5-11(9)32-12-6-8(26)2-4-10(12)22/h1-6,25-26H,(H,27,28)(H,29,30).
What are the key properties of 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid?
6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid has a molecular weight of 489.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid is sourced from PubChem (CID 54255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).