(12E)-22-hydroxy-20-(2-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: 226465
• Molecular Formular: C28H30O7
• Molecular Mass: 478.5336
• Monoisotopic Mass: 478.1991533
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OC)cccc1)CC(=O)O2)C
• Canonical SMILES: COc1ccccc1C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C28H30O7/c1-17-9-8-12-19(29)11-5-3-4-10-18-15-23-26(27(31)25(18)28(32)34-17)21(16-24(30)35-23)20-13-6-7-14-22(20)33-2/h4,6-7,10,13-15,17,21,31H,3,5,8-9,11-12,16H2,1-2H3/b10-4+
• InChIKey: MYNUBSUOSNTHMV-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(2-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-(2-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: 164282375
• PubChem CID: 71753630

CALCULATED PROPERTIES

• Acid pKa: 8.92531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.853645
• LogD (pH = 7.4): 5.8411536
• Log P: 5.8538065
• Molar Refractivity: 131.8627 cm^3
• Polarizability: 50.608173 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds