(12E)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226981
• Molecular Formular: C29H32O9
• Molecular Mass: 524.55898
• Monoisotopic Mass: 524.2046326
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(c(c1)OC)O)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H32O9/c1-16-8-7-11-19(30)10-6-4-5-9-17-12-21-26(28(33)25(17)29(34)37-16)20(15-24(31)38-21)18-13-22(35-2)27(32)23(14-18)36-3/h5,9,12-14,16,20,32-33H,4,6-8,10-11,15H2,1-3H3/b9-5+
• InChIKey: WGJOSLQQHQYNBP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(4-hydroxy-3,5-dimethoxyphenyl)-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-(4-hydroxy-3,5-dimethoxyphenyl)-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: 164282891
• PubChem CID: 71754123

CALCULATED PROPERTIES

• Acid pKa: 8.781863
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 5.392345
• LogD (pH = 7.4): 5.374912
• Log P: 5.39257
• Molar Refractivity: 140.3068 cm^3
• Polarizability: 53.776386 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds