(12E)-20-(2H-1,3-benzodioxol-5-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: 226512
• Molecular Formular: C28H28O8
• Molecular Mass: 492.51712
• Monoisotopic Mass: 492.17841786
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(OCO3)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28O8/c1-16-6-5-9-19(29)8-4-2-3-7-18-13-23-26(27(31)25(18)28(32)35-16)20(14-24(30)36-23)17-10-11-21-22(12-17)34-15-33-21/h3,7,10-13,16,20,31H,2,4-6,8-9,14-15H2,1H3/b7-3+
• InChIKey: CINYCWKQJMPHMI-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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: 164282422
• PubChem CID: 71753677

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.6345496
• LogD (pH = 7.4): 5.6220827
• Log P: 5.6347113
• Molar Refractivity: 131.1664 cm^3
• Polarizability: 50.583843 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds