(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 129582
• Molecular Formular: C25H28O6
• Molecular Mass: 424.48622
• Monoisotopic Mass: 424.18858862
• SMILES: [C@@H](CC=C(C)C)(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(=C)C
• Canonical SMILES: CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C
• InChI: InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
• InChIKey: XRYVAQQLDYTHCL-CMJOXMDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: sophoraflavanone G
• Synonyms: Sophoraflavanone G; Norkurarinone; Vexibinol; Sophoraflavanone G

Database IDs

• CAS Number: 97938-30-2
• PubChem SID: 162223872
• PubChem CID: 72936
• Wikipedia Title: Sophoraflavanone_G

CALCULATED PROPERTIES

• Acid pKa: 8.091564
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.8191047
• LogD (pH = 7.4): 5.7384276
• Log P: 5.820208
• Molar Refractivity: 120.1912 cm^3
• Polarizability: 45.72065 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Main Hazard: No known hazards