(12E)-22-hydroxy-20-(3-hydroxy-4-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: 227066
• Molecular Formular: C28H30O8
• Molecular Mass: 494.533
• Monoisotopic Mass: 494.19406792
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(cc1)OC)O)CC(=O)O2)C
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C28H30O8/c1-16-7-6-10-19(29)9-5-3-4-8-18-14-23-26(27(32)25(18)28(33)35-16)20(15-24(31)36-23)17-11-12-22(34-2)21(30)13-17/h4,8,11-14,16,20,30,32H,3,5-7,9-10,15H2,1-2H3/b8-4+
• InChIKey: VCMBEXOPWDHANP-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(3-hydroxy-4-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-hydroxy-4-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: 164282976
• PubChem CID: 71754204

CALCULATED PROPERTIES

• Acid pKa: 8.879868
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.5500617
• LogD (pH = 7.4): 5.53617
• Log P: 5.550241
• Molar Refractivity: 133.8436 cm^3
• Polarizability: 51.23641 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds