(12E)-20-(7-chloro-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: 227124
• Molecular Formular: C28H27ClO8
• Molecular Mass: 526.96218
• Monoisotopic Mass: 526.1394455
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(c(c1)Cl)OCO3)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C28H27ClO8/c1-15-6-5-9-18(30)8-4-2-3-7-16-11-21-25(26(32)24(16)28(33)36-15)19(13-23(31)37-21)17-10-20(29)27-22(12-17)34-14-35-27/h3,7,10-12,15,19,32H,2,4-6,8-9,13-14H2,1H3/b7-3+
• InChIKey: LWSHBAYMXIBTQB-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-20-(7-chloro-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-(7-chloro-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: 164283034
• PubChem CID: 71754261

CALCULATED PROPERTIES

• Acid pKa: 8.926156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.2385945
• LogD (pH = 7.4): 6.226127
• Log P: 6.2387557
• Molar Refractivity: 135.9712 cm^3
• Polarizability: 52.51744 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