(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

• ChemBase ID: 312942
• Molecular Formular: C17H17ClO6
• Molecular Mass: 352.76628
• Monoisotopic Mass: 352.07136594
• SMILES: c1c(c(c2c(c1OC)C(=O)[C@]1(O2)[C@@H](CC(=O)C=C1OC)C)Cl)OC
• Canonical SMILES: COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
• InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
• InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• IUPAC Traditional name: griseofulvin
• Synonyms: Griseofulvin

Database IDs

• CAS Number: 126-07-8

CALCULATED PROPERTIES

• Acid pKa: 17.688671
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1721375
• LogD (pH = 7.4): 2.1721375
• Log P: 2.1721375
• Molar Refractivity: 87.8459 cm^3
• Polarizability: 33.75892 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Microtubule Associated

Product Information

• Salt Data: Free Base