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

• ChemBase ID: 226709
• Molecular Formular: C29H32O8
• Molecular Mass: 508.55958
• Monoisotopic Mass: 508.20971798
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(cc1)OC)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H32O8/c1-17-8-7-11-20(30)10-6-4-5-9-19-15-24-27(28(32)26(19)29(33)36-17)21(16-25(31)37-24)18-12-13-22(34-2)23(14-18)35-3/h5,9,12-15,17,21,32H,4,6-8,10-11,16H2,1-3H3/b9-5+
• InChIKey: JYLKNBZEDARSHE-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(3,4-dimethoxyphenyl)-22-hydroxy-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)-20-(3,4-dimethoxyphenyl)-22-hydroxy-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: 164282619
• PubChem CID: 71753863

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.695974
• LogD (pH = 7.4): 5.683507
• Log P: 5.696135
• Molar Refractivity: 138.3259 cm^3
• Polarizability: 53.142216 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds