2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid

C22H15NO7 — CID 11825647

IUPAC2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
SMILESO=C(O)CON1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12
InChIInChI=1S/C22H15NO7/c24-12-5-7-16-18(9-12)30-19-10-13(25)6-8-17(19)22(16)15-4-2-1-3-14(15)21(28)23(22)29-11-20(26)27/h1-10,24-25H,11H2,(H,26,27)
InChIKeyNFVHISMRVOBGQV-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.97
Rot. Bonds3

About 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid

2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid (PubChem CID 11825647) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
PubChem CID11825647
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
SMILESO=C(O)CON1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12
InChIInChI=1S/C22H15NO7/c24-12-5-7-16-18(9-12)30-19-10-13(25)6-8-17(19)22(16)15-4-2-1-3-14(15)21(28)23(22)29-11-20(26)27/h1-10,24-25H,11H2,(H,26,27)
InChIKeyNFVHISMRVOBGQV-UHFFFAOYSA-N
XLogP2.97
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
methyl 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)acetate
CID 10982310
benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
CID 15883724
2-[(Z)-2-amino-3-[amino(benzyl)amino]prop-2-enoxy]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 163297928
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967

Frequently Asked Questions

What is the IUPAC name of 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid?
The IUPAC name of 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid (CID 11825647) is 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid is O=C(O)CON1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12.
What is the InChIKey of 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid?
The InChIKey is NFVHISMRVOBGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7/c24-12-5-7-16-18(9-12)30-19-10-13(25)6-8-17(19)22(16)15-4-2-1-3-14(15)21(28)23(22)29-11-20(26)27/h1-10,24-25H,11H2,(H,26,27).
What are the key properties of 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid?
2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid has a molecular weight of 405.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid is sourced from PubChem (CID 11825647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).