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

• ChemBase ID: 226844
• Molecular Formular: C31H36O7
• Molecular Mass: 520.61334
• Monoisotopic Mass: 520.24610349
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(OCC(C)C)ccc1)CC(=O)O2)C
• Canonical SMILES: CC(COc1cccc(c1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C)C
• InChI: InChI=1S/C31H36O7/c1-19(2)18-36-24-14-8-11-21(15-24)25-17-27(33)38-26-16-22-10-5-4-6-12-23(32)13-7-9-20(3)37-31(35)28(22)30(34)29(25)26/h5,8,10-11,14-16,19-20,25,34H,4,6-7,9,12-13,17-18H2,1-3H3/b10-5+
• InChIKey: DKBSFNHIVVOEDX-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-[3-(2-methylpropoxy)phenyl]-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-[3-(2-methylpropoxy)phenyl]-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: 164282754
• PubChem CID: 71753993

CALCULATED PROPERTIES

• Acid pKa: 8.926164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.097948
• LogD (pH = 7.4): 7.085481
• Log P: 7.0981097
• Molar Refractivity: 145.6069 cm^3
• Polarizability: 56.12341 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds