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

C22H13NO8 — CID 18961652

IUPAC7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESNC(=O)c1cc(C(=O)O)cc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H13NO8/c23-19(26)12-5-9(20(27)28)6-15-18(12)21(29)31-22(15)13-3-1-10(24)7-16(13)30-17-8-11(25)2-4-14(17)22/h1-8,24-25H,(H2,23,26)(H,27,28)
InChIKeySUQMGFAGLGEHNC-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.46
Rot. Bonds2

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

7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 18961652) has the molecular formula C22H13NO8 and a molecular weight of 419.35 g/mol. Its IUPAC name is 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID18961652
Molecular FormulaC22H13NO8
Molecular Weight419.35 g/mol
Exact Mass419.06
IUPAC Name7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESNC(=O)c1cc(C(=O)O)cc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H13NO8/c23-19(26)12-5-9(20(27)28)6-15-18(12)21(29)31-22(15)13-3-1-10(24)7-16(13)30-17-8-11(25)2-4-14(17)22/h1-8,24-25H,(H2,23,26)(H,27,28)
InChIKeySUQMGFAGLGEHNC-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 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 18961652) is 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is NC(=O)c1cc(C(=O)O)cc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is SUQMGFAGLGEHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO8/c23-19(26)12-5-9(20(27)28)6-15-18(12)21(29)31-22(15)13-3-1-10(24)7-16(13)30-17-8-11(25)2-4-14(17)22/h1-8,24-25H,(H2,23,26)(H,27,28).
What are the key properties of 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-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 7-carbamoyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 18961652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).