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

• ChemBase ID: 226706
• Molecular Formular: C32H38O8
• Molecular Mass: 550.63932
• Monoisotopic Mass: 550.25666818
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OCC(C)C)c(OC)ccc1)CC(=O)O2)C
• Canonical SMILES: COc1cccc(c1OCC(C)C)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C32H38O8/c1-19(2)18-38-31-23(14-9-15-25(31)37-4)24-17-27(34)40-26-16-21-11-6-5-7-12-22(33)13-8-10-20(3)39-32(36)28(21)30(35)29(24)26/h6,9,11,14-16,19-20,24,35H,5,7-8,10,12-13,17-18H2,1-4H3/b11-6+
• InChIKey: VFBNSYXOFDDVHW-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-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-methoxy-2-(2-methylpropoxy)phenyl]-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: 164282616
• PubChem CID: 71753860

CALCULATED PROPERTIES

• Acid pKa: 8.925296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.9402766
• LogD (pH = 7.4): 6.927785
• Log P: 6.9404383
• Molar Refractivity: 152.0701 cm^3
• Polarizability: 58.653408 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds