3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-7-carboxylic acid

• ChemBase ID: 155808
• Molecular Formular: C50H32O18
• Molecular Mass: 920.77828
• Monoisotopic Mass: 920.15886418
• SMILES: CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2cc(ccc2C(=O)O1)C(=O)O)OC(=O)C.CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2c(cccc2C(=O)O)C(=O)O1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(ccc2)C(=O)O)ccc(c1)OC(=O)C.CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)C(=O)O)ccc(c1)OC(=O)C
• InChI: InChI=1S/2C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25;1-12(26)31-14-6-8-18-20(10-14)33-21-11-15(32-13(2)27)7-9-19(21)25(18)22-16(23(28)29)4-3-5-17(22)24(30)34-25/h2*3-11H,1-2H3,(H,28,29)
• InChIKey: SWRGCNMDGRMQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; 3',6'-bis(acetyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-7-carboxylic acid
• IUPAC Traditional name: 3',6'-bis(acetyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid; 3',6'-bis(acetyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-7-carboxylic acid
• Synonyms: 5(6)-Carboxy-di-O-acetylfluorescein; 5(6)-Carboxyfluorescein diacetate

Database IDs

• CAS Number: 124387-19-5
• MDL Number: MFCD00467494
• PubChem SID: 162249946
• PubChem CID: 44119974

CALCULATED PROPERTIES

• Acid pKa: 3.5429149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4091979
• LogD (pH = 7.4): -0.002541239
• Log P: 3.3595784
• Molar Refractivity: 116.7793 cm^3
• Polarizability: 44.47892 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 492 nm; λem 517 nm in 0.1 M Tris pH 8.0 (esterase)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C25H16O9