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

• ChemBase ID: 226965
• Molecular Formular: C25H26O6S
• Molecular Mass: 454.53534
• Monoisotopic Mass: 454.14500955
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cscc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cscc1
• InChI: InChI=1S/C25H26O6S/c1-15-6-5-9-18(26)8-4-2-3-7-16-12-20-23(24(28)22(16)25(29)30-15)19(13-21(27)31-20)17-10-11-32-14-17/h3,7,10-12,14-15,19,28H,2,4-6,8-9,13H2,1H3/b7-3+
• InChIKey: XRHQUVWGGSCSKX-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(thiophen-3-yl)-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-4-methyl-20-(thiophen-3-yl)-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: 164282875
• PubChem CID: 71754108

CALCULATED PROPERTIES

• Acid pKa: 8.925915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.791758
• LogD (pH = 7.4): 5.779284
• Log P: 5.7919197
• Molar Refractivity: 122.5053 cm^3
• Polarizability: 46.763638 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds