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

• ChemBase ID: 227165
• Molecular Formular: C28H30O7
• Molecular Mass: 478.5336
• Monoisotopic Mass: 478.1991533
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(OC)ccc1)CC(=O)O2)C
• Canonical SMILES: COc1cccc(c1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C28H30O7/c1-17-8-6-12-20(29)11-5-3-4-9-19-15-23-26(27(31)25(19)28(32)34-17)22(16-24(30)35-23)18-10-7-13-21(14-18)33-2/h4,7,9-10,13-15,17,22,31H,3,5-6,8,11-12,16H2,1-2H3/b9-4+
• InChIKey: HOKYOKFKIBBOLE-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(3-methoxyphenyl)-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-methoxyphenyl)-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: 164283075
• PubChem CID: 71754297

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.853645
• LogD (pH = 7.4): 5.841178
• Log P: 5.8538065
• Molar Refractivity: 131.8627 cm^3
• Polarizability: 50.608013 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds