(4S)-8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9-trien-6-one

• ChemBase ID: 304512
• Molecular Formular: C20H20O5
• Molecular Mass: 340.3698
• Monoisotopic Mass: 340.13107374
• SMILES: c12cc(c3c(c1CCC(O2)(C)C)O[C@@H](CC3=O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1CCC(Oc1cc2O)(C)C
• InChI: InChI=1S/C20H20O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-6,10,16,21,23H,7-9H2,1-2H3/t16-/m0/s1
• InChIKey: UJIRULANAUYZIL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9-trien-6-one
• IUPAC Traditional name: (4S)-8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9-trien-6-one
• Synonyms: Dihydrocitflavanone

Database IDs

• CAS Number: 70897-14-2

CALCULATED PROPERTIES

• Acid pKa: 8.950016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.162458
• LogD (pH = 7.4): 4.1505556
• Log P: 4.162611
• Molar Refractivity: 92.7397 cm^3
• Polarizability: 35.74295 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder