3-oxo-6'-(propanoyloxy)-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl propanoate

• ChemBase ID: 102448
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: CCC(=O)Oc1ccc2c(Oc3c(ccc(OC(=O)CC)c3)C32OC(=O)c2c3cccc2)c1
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CC
• InChI: InChI=1S/C26H20O7/c1-3-23(27)30-15-9-11-19-21(13-15)32-22-14-16(31-24(28)4-2)10-12-20(22)26(19)18-8-6-5-7-17(18)25(29)33-26/h5-14H,3-4H2,1-2H3
• InChIKey: NXIABCNYUKDBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-6'-(propanoyloxy)-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl propanoate
• IUPAC Traditional name: 3-oxo-6'-(propanoyloxy)spiro[2-benzofuran-1,9'-xanthene]-3'-yl propanoate
• Synonyms: FLUORESCEIN DIPROPIONATE

Database IDs

• CAS Number: 7276-28-0
• PubChem SID: 162091221
• PubChem CID: 26369038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.103067
• LogD (pH = 7.4): 5.103067
• Log P: 5.103067
• Molar Refractivity: 118.7769 cm^3
• Polarizability: 45.746284 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101723

Crystalline