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

C25H15NO9 — CID 54141728

IUPAC3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(-c3cc(O)n(C(=O)O)c3O)cc21
InChIInChI=1S/C25H15NO9/c27-12-2-5-17-19(8-12)34-20-9-13(28)3-6-18(20)25(17)16-4-1-11(7-15(16)23(31)35-25)14-10-21(29)26(22(14)30)24(32)33/h1-10,27-30H,(H,32,33)
InChIKeyOBOLGUXGQYOVBY-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.07
Rot. Bonds1

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

3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (PubChem CID 54141728) has the molecular formula C25H15NO9 and a molecular weight of 473.39 g/mol. Its IUPAC name is 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
PubChem CID54141728
Molecular FormulaC25H15NO9
Molecular Weight473.39 g/mol
Exact Mass473.07
IUPAC Name3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(-c3cc(O)n(C(=O)O)c3O)cc21
InChIInChI=1S/C25H15NO9/c27-12-2-5-17-19(8-12)34-20-9-13(28)3-6-18(20)25(17)16-4-1-11(7-15(16)23(31)35-25)14-10-21(29)26(22(14)30)24(32)33/h1-10,27-30H,(H,32,33)
InChIKeyOBOLGUXGQYOVBY-UHFFFAOYSA-N
XLogP4.07
TPSA158.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The IUPAC name of 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid (CID 54141728) is 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid.
What is the SMILES notation for 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The canonical SMILES for 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(-c3cc(O)n(C(=O)O)c3O)cc21.
What is the InChIKey of 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
The InChIKey is OBOLGUXGQYOVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO9/c27-12-2-5-17-19(8-12)34-20-9-13(28)3-6-18(20)25(17)16-4-1-11(7-15(16)23(31)35-25)14-10-21(29)26(22(14)30)24(32)33/h1-10,27-30H,(H,32,33).
What are the key properties of 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid?
3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid has a molecular weight of 473.39 g/mol, XLogP of 4.07, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2,5-dihydroxypyrrole-1-carboxylic acid is sourced from PubChem (CID 54141728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).