4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

C22H13NO8 — CID 18961669

IUPAC4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESNC(=O)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H13NO8/c23-19(26)17-11(20(27)28)3-6-14-18(17)21(29)31-22(14)12-4-1-9(24)7-15(12)30-16-8-10(25)2-5-13(16)22/h1-8,24-25H,(H2,23,26)(H,27,28)
InChIKeyPUQBAPMIBDISRR-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.46
Rot. Bonds2

About 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (PubChem CID 18961669) has the molecular formula C22H13NO8 and a molecular weight of 419.35 g/mol. Its IUPAC name is 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
PubChem CID18961669
Molecular FormulaC22H13NO8
Molecular Weight419.35 g/mol
Exact Mass419.06
IUPAC Name4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
SMILESNC(=O)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H13NO8/c23-19(26)17-11(20(27)28)3-6-14-18(17)21(29)31-22(14)12-4-1-9(24)7-15(12)30-16-8-10(25)2-5-13(16)22/h1-8,24-25H,(H2,23,26)(H,27,28)
InChIKeyPUQBAPMIBDISRR-UHFFFAOYSA-N
XLogP2.46
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid (CID 18961669) is 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is NC(=O)c1c(C(=O)O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
The InChIKey is PUQBAPMIBDISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO8/c23-19(26)17-11(20(27)28)3-6-14-18(17)21(29)31-22(14)12-4-1-9(24)7-15(12)30-16-8-10(25)2-5-13(16)22/h1-8,24-25H,(H2,23,26)(H,27,28).
What are the key properties of 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid?
4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid has a molecular weight of 419.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 18961669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).