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

• ChemBase ID: 305863
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: c1cc(c(cc1[C@@H]([C@H]1COC(O1)(C)C)/C=C/c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)[C@@H]([C@H]1COC(O1)(C)C)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C21H24O5/c1-21(2)25-13-20(26-21)17(10-6-14-4-8-16(22)9-5-14)15-7-11-18(23)19(12-15)24-3/h4-12,17,20,22-23H,13H2,1-3H3/b10-6+/t17-,20+/m0/s1
• InChIKey: UFTSEQNPKRKIAA-IDGDSFQDSA-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]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]-2-methoxyphenol
• Synonyms: Sequosempervirin D

Database IDs

• CAS Number: 864719-19-7

CALCULATED PROPERTIES

• Acid pKa: 9.384811
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9104812
• LogD (pH = 7.4): 3.9060807
• Log P: 3.9105375
• Molar Refractivity: 101.1086 cm^3
• Polarizability: 38.865593 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder