3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 106692
• Molecular Formular: C22H14I2O5
• Molecular Mass: 612.1525
• Monoisotopic Mass: 611.89306955
• SMILES: Cc1cc2c(Oc3c(cc(C)c(O)c3I)C32OC(=O)c2c3cccc2)c(I)c1O
• Canonical SMILES: O=C1OC2(c3c1cccc3)c1cc(C)c(c(c1Oc1c2cc(C)c(c1I)O)I)O
• InChI: InChI=1S/C22H14I2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3
• InChIKey: RPSDBCNTVXHSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: DIIODODIMETHYLFLUORESCIN

Database IDs

• CAS Number: 28213-82-3
• PubChem SID: 162087698
• PubChem CID: 25113374

CALCULATED PROPERTIES

• Acid pKa: 7.931352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.7634783
• LogD (pH = 7.4): 6.6467447
• Log P: 6.7650747
• Molar Refractivity: 128.0275 cm^3
• Polarizability: 48.410248 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05201028

MP Biomedicals Rare Chemical collection