1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione

C24H16NO8+ — CID 21259887

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc([N+]3(O)C(=O)CCC3=O)c21
InChIInChI=1S/C24H15NO8/c26-12-4-6-14-18(10-12)32-19-11-13(27)5-7-15(19)24(14)16-2-1-3-17(22(16)23(30)33-24)25(31)20(28)8-9-21(25)29/h1-7,10-11,31H,8-9H2,(H-,26,27)/p+1
InChIKeyNCXJIMJTBXMASF-UHFFFAOYSA-O
MW446.39 g/mol
LogP3.21
Rot. Bonds1

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione (PubChem CID 21259887) has the molecular formula C24H16NO8+ and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione
PubChem CID21259887
Molecular FormulaC24H16NO8+
Molecular Weight446.39 g/mol
Exact Mass446.09
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc([N+]3(O)C(=O)CCC3=O)c21
InChIInChI=1S/C24H15NO8/c26-12-4-6-14-18(10-12)32-19-11-13(27)5-7-15(19)24(14)16-2-1-3-17(22(16)23(30)33-24)25(31)20(28)8-9-21(25)29/h1-7,10-11,31H,8-9H2,(H-,26,27)/p+1
InChIKeyNCXJIMJTBXMASF-UHFFFAOYSA-O
XLogP3.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione (CID 21259887) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc([N+]3(O)C(=O)CCC3=O)c21.
What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione?
The InChIKey is NCXJIMJTBXMASF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H15NO8/c26-12-4-6-14-18(10-12)32-19-11-13(27)5-7-15(19)24(14)16-2-1-3-17(22(16)23(30)33-24)25(31)20(28)8-9-21(25)29/h1-7,10-11,31H,8-9H2,(H-,26,27)/p+1.
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione has a molecular weight of 446.39 g/mol, XLogP of 3.21, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione is sourced from PubChem (CID 21259887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).