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

• ChemBase ID: 179189
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1c(cc2c(c1OC)C(=O)[C@]1(O2)[C@@H](CC(=CC1=O)OC)C)OC
• Canonical SMILES: COC1=CC(=O)[C@]2([C@@H](C1)C)Oc1c(C2=O)c(OC)cc(c1)OC
• InChI: InChI=1S/C17H18O6/c1-9-5-10(20-2)8-14(18)17(9)16(19)15-12(22-4)6-11(21-3)7-13(15)23-17/h6-9H,5H2,1-4H3/t9-,17+/m1/s1
• InChIKey: RFCKBUUKRORCHH-XLFHBGCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6'R)-4,4',6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione
• IUPAC Traditional name: (2S,6'R)-4,4',6-trimethoxy-6'-methylspiro[1-benzofuran-2,1'-cyclohexan]-3'-ene-2',3-dione
• Synonyms: 4,4',6-Trimethoxy-6'-methyl-spiro[benzofuran-2(3H),1'-[3]cyclohexene]-2',3-dione; 4,4',6-Trimethoxy-6'-methyl-3'-grisen-2',3-dione

Database IDs

• CAS Number: 56783-97-2
• PubChem SID: 164235099
• PubChem CID: 71752811

CALCULATED PROPERTIES

• Acid pKa: 15.444314
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9241197
• LogD (pH = 7.4): 1.9241197
• Log P: 1.9241197
• Molar Refractivity: 83.2469 cm^3
• Polarizability: 31.794357 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T795720

Griseofulvin (G787500) derivative.