3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 287271
• Molecular Formular: C20H12O7
• Molecular Mass: 364.30508
• Monoisotopic Mass: 364.05830272
• SMILES: O=C1OC2(c3c(Oc4c2ccc(O)c4O)c(O)c(O)cc3)c2c1cccc2
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O
• InChI: InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H
• InChIKey: PHLYOKFVXIVOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: gallein
• Synonyms: 3',4',5',6'-Tetrahydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Database IDs

• CAS Number: 2103-64-2
• MDL Number: MFCD00041839
• PubChem SID: 180672802
• PubChem CID: 73685

CALCULATED PROPERTIES

• Acid pKa: 8.100065
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.2721305
• LogD (pH = 7.4): 3.1914878
• Log P: 3.2732122
• Molar Refractivity: 95.1819 cm^3
• Polarizability: 35.6752 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%