(12E)-22-hydroxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 227091
• Molecular Formular: C32H36O8
• Molecular Mass: 548.62344
• Monoisotopic Mass: 548.24101811
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(OCC(=C)C)cc1)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C32H36O8/c1-19(2)18-38-25-14-13-21(15-26(25)37-4)24-17-28(34)40-27-16-22-10-6-5-7-11-23(33)12-8-9-20(3)39-32(36)29(22)31(35)30(24)27/h6,10,13-16,20,24,35H,1,5,7-9,11-12,17-18H2,2-4H3/b10-6+
• InChIKey: OFMYWHBYBLTYQF-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (12E)-22-hydroxy-20-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164283001
• PubChem CID: 71754228

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.6705847
• LogD (pH = 7.4): 6.658118
• Log P: 6.6707463
• Molar Refractivity: 151.7706 cm^3
• Polarizability: 58.408947 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds