3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione

C24H17NO8 — CID 67448179

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione
SMILESO=C1CC(O)C(=O)N1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C4H5NO3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;6-2-1-3(7)5-4(2)8/h1-10,21-22H;2,6H,1H2,(H,5,7,8)
InChIKeyKJGXTDAMKXGWSX-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.06
Rot. Bonds

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione (PubChem CID 67448179) has the molecular formula C24H17NO8 and a molecular weight of 447.40 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione
PubChem CID67448179
Molecular FormulaC24H17NO8
Molecular Weight447.40 g/mol
Exact Mass447.10
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione
SMILESO=C1CC(O)C(=O)N1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C4H5NO3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;6-2-1-3(7)5-4(2)8/h1-10,21-22H;2,6H,1H2,(H,5,7,8)
InChIKeyKJGXTDAMKXGWSX-UHFFFAOYSA-N
XLogP2.06
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione (CID 67448179) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione is O=C1CC(O)C(=O)N1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione?
The InChIKey is KJGXTDAMKXGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C4H5NO3/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;6-2-1-3(7)5-4(2)8/h1-10,21-22H;2,6H,1H2,(H,5,7,8).
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione has a molecular weight of 447.40 g/mol, XLogP of 2.06, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 67448179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).