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

• ChemBase ID: 226913
• Molecular Formular: C32H32O7
• Molecular Mass: 528.59228
• Monoisotopic Mass: 528.21480336
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c3c(c(cc1)OC)cccc3)CC(=O)O2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C32H32O7/c1-19-9-8-12-21(33)11-5-3-4-10-20-17-27-30(31(35)29(20)32(36)38-19)25(18-28(34)39-27)23-15-16-26(37-2)24-14-7-6-13-22(23)24/h4,6-7,10,13-17,19,25,35H,3,5,8-9,11-12,18H2,1-2H3/b10-4+
• InChIKey: ZHIXGGYXRAFOHY-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-20-(4-methoxynaphthalen-1-yl)-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-(4-methoxynaphthalen-1-yl)-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: 164282823
• PubChem CID: 71754059

CALCULATED PROPERTIES

• Acid pKa: 8.92598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.8431215
• LogD (pH = 7.4): 6.8306494
• Log P: 6.843283
• Molar Refractivity: 148.3129 cm^3
• Polarizability: 58.093628 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds