6'-(acetyloxy)-2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 155860
• Molecular Formular: C24H12Br4O7
• Molecular Mass: 731.96388
• Monoisotopic Mass: 727.73165072
• SMILES: CC(=O)Oc1c(cc2c(c1Br)Oc1c(cc(c(c1Br)OC(=O)C)Br)C12c2ccccc2C(=O)O1)Br
• Canonical SMILES: CC(=O)Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1Br)OC(=O)C)Br
• InChI: InChI=1S/C24H12Br4O7/c1-9(29)32-21-15(25)7-13-19(17(21)27)34-20-14(8-16(26)22(18(20)28)33-10(2)30)24(13)12-6-4-3-5-11(12)23(31)35-24/h3-8H,1-2H3
• InChIKey: ADWIDTFZSUABGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: Eosin diacetate

Database IDs

• CAS Number: 7284-92-6
• MDL Number: MFCD00037519
• Beilstein Number: 71271
• PubChem SID: 24868700; 162249998
• PubChem CID: 5218602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.777006
• LogD (pH = 7.4): 6.777006
• Log P: 6.777006
• Molar Refractivity: 140.0143 cm^3
• Polarizability: 54.0514 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetone: soluble; DMF: soluble

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Suitability: in accordance for fluorescence
• Empirical Formula (Hill Notation): C24H12Br4O7

DETAILS

Sigma Aldrich - 45244

Application
suitable as fluorogenic substrate for esterases
Other Notes
Fluorogenic substrate for esterases and lipases1