(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione

C28H19NO9 — CID 67127068

IUPAC(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21.O=C1C=CC(=O)N1
InChIInChI=1S/C24H16O7.C4H3NO2/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24;6-3-1-2-4(7)5-3/h3-12H,1-2H3;1-2H,(H,5,6,7)
InChIKeyDBDNANMHGGTFCD-UHFFFAOYSA-N
MW513.46 g/mol
LogP3.30
Rot. Bonds2

About (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione

(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione (PubChem CID 67127068) has the molecular formula C28H19NO9 and a molecular weight of 513.46 g/mol. Its IUPAC name is (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione.

Molecular Properties

Compound Name(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
PubChem CID67127068
Molecular FormulaC28H19NO9
Molecular Weight513.46 g/mol
Exact Mass513.11
IUPAC Name(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21.O=C1C=CC(=O)N1
InChIInChI=1S/C24H16O7.C4H3NO2/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24;6-3-1-2-4(7)5-3/h3-12H,1-2H3;1-2H,(H,5,6,7)
InChIKeyDBDNANMHGGTFCD-UHFFFAOYSA-N
XLogP3.30
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Fluorescein
CID 16850
Fluorescein, diacetate
CID 65047
3',6'-Diethoxyfluorescein
CID 161373
Fluorescein dipotassium
CID 80878
Sodium 3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-bis(olate)
CID 9885981
Butanoic acid, 3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl ester
CID 81719
Fluorescein O-methacrylate
CID 3416581
Fluorescein o-acrylate
CID 5072272
Ammonium fluorescein
CID 170724
1,1'-(3-Oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3',6'-diyl) didodecanoate
CID 81743
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dimethoxy-
CID 169832
Fluorescein isothiocyanate-dextran
CID 172909659

Frequently Asked Questions

What is the IUPAC name of (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione?
The IUPAC name of (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione (CID 67127068) is (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione.
What is the SMILES notation for (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione?
The canonical SMILES for (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21.O=C1C=CC(=O)N1.
What is the InChIKey of (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione?
The InChIKey is DBDNANMHGGTFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O7.C4H3NO2/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24;6-3-1-2-4(7)5-3/h3-12H,1-2H3;1-2H,(H,5,6,7).
What are the key properties of (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione?
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione has a molecular weight of 513.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione is sourced from PubChem (CID 67127068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).