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

C42H20Cl4O14 — CID 131952933

IUPAC2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21;22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h2*1-7,24-25H,(H,26,27)
InChIKeyHQHFUFXNPLBIOG-UHFFFAOYSA-N
MW890.42 g/mol
LogP9.34
Rot. Bonds2

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

2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 131952933) has the molecular formula C42H20Cl4O14 and a molecular weight of 890.42 g/mol. Its IUPAC name is 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID131952933
Molecular FormulaC42H20Cl4O14
Molecular Weight890.42 g/mol
Exact Mass887.96
IUPAC Name2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21;22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h2*1-7,24-25H,(H,26,27)
InChIKeyHQHFUFXNPLBIOG-UHFFFAOYSA-N
XLogP9.34
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.42
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 131952933) is 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.O=C(O)c1ccc2c(c1)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.
What is the InChIKey of 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is HQHFUFXNPLBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21;22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h2*1-7,24-25H,(H,26,27).
What are the key properties of 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 890.42 g/mol, XLogP of 9.34, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 131952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).