4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol

• ChemBase ID: 305884
• Molecular Formular: C20H22O4
• Molecular Mass: 326.38628
• Monoisotopic Mass: 326.15180918
• SMILES: c1cc(ccc1[C@@H]([C@H]1COC(O1)(C)C)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/[C@H]([C@H]1COC(O1)(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C20H22O4/c1-20(2)23-13-19(24-20)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-12,18-19,21-22H,13H2,1-2H3/b12-5+/t18-,19+/m0/s1
• InChIKey: DGNCNVJVRJKHEP-ORFBMEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• Synonyms: Agatharesinol acetonide

Database IDs

• CAS Number: 800389-33-7

CALCULATED PROPERTIES

• Acid pKa: 9.210627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.068125
• LogD (pH = 7.4): 4.061557
• Log P: 4.0682087
• Molar Refractivity: 94.6454 cm^3
• Polarizability: 36.34659 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder