3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one

C26H18N2O5 — CID 155404558

IUPAC3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Nc1ccccc1O
InChIInChI=1S/C26H18N2O5/c29-15-9-11-19-23(13-15)33-24-14-16(30)10-12-20(24)26(19)18-6-2-1-5-17(18)25(32)28(26)27-21-7-3-4-8-22(21)31/h1-14,27,29-31H
InChIKeyOXOSTQJIDDLDCP-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.68
Rot. Bonds2

About 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one

3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 155404558) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID155404558
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Nc1ccccc1O
InChIInChI=1S/C26H18N2O5/c29-15-9-11-19-23(13-15)33-24-14-16(30)10-12-20(24)26(19)18-6-2-1-5-17(18)25(32)28(26)27-21-7-3-4-8-22(21)31/h1-14,27,29-31H
InChIKeyOXOSTQJIDDLDCP-UHFFFAOYSA-N
XLogP4.68
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one (CID 155404558) is 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one is O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1Nc1ccccc1O.
What is the InChIKey of 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is OXOSTQJIDDLDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-15-9-11-19-23(13-15)33-24-14-16(30)10-12-20(24)26(19)18-6-2-1-5-17(18)25(32)28(26)27-21-7-3-4-8-22(21)31/h1-14,27,29-31H.
What are the key properties of 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 438.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 155404558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).