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

• ChemBase ID: 232258
• Molecular Formular: C20H10Br2O5
• Molecular Mass: 490.0984
• Monoisotopic Mass: 487.88949742
• SMILES: C12(c3c(C(=O)O1)cc(c(c3)Br)Br)c1c(Oc3c2ccc(c3)O)cc(cc1)O
• Canonical SMILES: Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(Br)c(c2)Br)ccc(c1)O
• InChI: InChI=1S/C20H10Br2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H
• InChIKey: VOKQJLATDGDTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 5,6-dibromo-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 5,6-dibromo-2',3'-dihydro-3H-spiro[9-methyl-9H-xanthene-3,6-diol]-3-one

Database IDs

• MDL Number: MFCD04608601
• PubChem SID: 164288168
• PubChem CID: 3835513

CALCULATED PROPERTIES

• Acid pKa: 8.719012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4175873
• LogD (pH = 7.4): 5.397391
• Log P: 5.417848
• Molar Refractivity: 106.4657 cm^3
• Polarizability: 40.18466 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.331

Product Information

• Purity: 95%