2-{2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetic acid

• ChemBase ID: 227276
• Molecular Formular: C29H30O9
• Molecular Mass: 522.5431
• Monoisotopic Mass: 522.18898254
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OCC(=O)O)cccc1)CC(=O)O2)C
• Canonical SMILES: OC(=O)COc1ccccc1C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H30O9/c1-17-8-7-11-19(30)10-4-2-3-9-18-14-23-27(28(34)26(18)29(35)37-17)21(15-25(33)38-23)20-12-5-6-13-22(20)36-16-24(31)32/h3,5-6,9,12-14,17,21,34H,2,4,7-8,10-11,15-16H2,1H3,(H,31,32)/b9-3+
• InChIKey: WGDQYZNWTBNEKJ-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxyacetic acid

Database IDs

• PubChem SID: 164283186
• PubChem CID: 71754406

CALCULATED PROPERTIES

• Acid pKa: 2.9594862
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.832274
• LogD (pH = 7.4): 1.8399292
• Log P: 5.3317895
• Molar Refractivity: 137.9473 cm^3
• Polarizability: 53.016273 Å^3
• Polar Surface Area: 136.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds