4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol

• ChemBase ID: 305867
• Molecular Formular: C23H26O4
• Molecular Mass: 366.45014
• Monoisotopic Mass: 366.18310931
• SMILES: c1cc(ccc1[C@@H]([C@H]1COC2(O1)CCCCC2)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]([C@H]1COC2(O1)CCCCC2)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C23H26O4/c24-19-9-4-17(5-10-19)6-13-21(18-7-11-20(25)12-8-18)22-16-26-23(27-22)14-2-1-3-15-23/h4-13,21-22,24-25H,1-3,14-16H2/b13-6+/t21-,22+/m0/s1
• InChIKey: QAOFSLVPNOOSAU-NXIYBYNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• IUPAC Traditional name: 4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• Synonyms: BBP02499

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.322714
• LogD (pH = 7.4): 5.316146
• Log P: 5.322798
• Molar Refractivity: 106.3818 cm^3
• Polarizability: 41.14444 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 9.210627

PROPERTIES

Physical Property

• Apperance: Powder