(12E)-20-(furan-2-yl)-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: 227059
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1occc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccco1
• InChI: InChI=1S/C25H26O7/c1-15-7-5-10-17(26)9-4-2-3-8-16-13-20-23(24(28)22(16)25(29)31-15)18(14-21(27)32-20)19-11-6-12-30-19/h3,6,8,11-13,15,18,28H,2,4-5,7,9-10,14H2,1H3/b8-3+
• InChIKey: RWCVMLCYBFWAQS-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(furan-2-yl)-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-(furan-2-yl)-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: 164282969
• PubChem CID: 71754197

CALCULATED PROPERTIES

• Acid pKa: 8.907995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9936023
• LogD (pH = 7.4): 4.9806113
• Log P: 4.9937706
• Molar Refractivity: 117.8674 cm^3
• Polarizability: 44.984066 Å^3
• Polar Surface Area: 103.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds