6'-(acetyloxy)-6-nitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 175235
• Molecular Formular: C24H15NO9
• Molecular Mass: 461.3772
• Monoisotopic Mass: 461.07468107
• SMILES: c1cc(cc2c1C1(c3c(O2)cc(cc3)OC(=O)C)OC(=O)c2c1cc(cc2)[N+](=O)[O-])OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)[N+](=O)[O-])ccc(c1)OC(=O)C
• InChI: InChI=1S/C24H15NO9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)24(18)20-9-14(25(29)30)3-6-17(20)23(28)34-24/h3-11H,1-2H3
• InChIKey: VYIGESZPYCCIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-6-nitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-6-nitro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 3',6'-Bis(acetyloxy)-6-nitrospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one; 6-Nitrofluorescein Diacetate

Database IDs

• CAS Number: 53299-21-1
• PubChem SID: 164231145
• PubChem CID: 104460

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6419797
• LogD (pH = 7.4): 3.6419797
• Log P: 3.6419797
• Molar Refractivity: 116.8478 cm^3
• Polarizability: 44.035393 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - N495870

Intermediate for the synthesis of 6-aminofluorescein and fluorescein 6-isothiocyanate.