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

• ChemBase ID: 227305
• Molecular Formular: C31H30O6
• Molecular Mass: 498.5663
• Monoisotopic Mass: 498.20423868
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c3c(ccc1)cccc3)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cccc2c1cccc2
• InChI: InChI=1S/C31H30O6/c1-19-9-7-14-22(32)13-4-2-3-11-21-17-26-29(30(34)28(21)31(35)36-19)25(18-27(33)37-26)24-16-8-12-20-10-5-6-15-23(20)24/h3,5-6,8,10-12,15-17,19,25,34H,2,4,7,9,13-14,18H2,1H3/b11-3+
• InChIKey: BAIGPTHTFBKKCQ-QDEBKDIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164283215
• PubChem CID: 71754434

CALCULATED PROPERTIES

• Acid pKa: 8.92598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.000793
• LogD (pH = 7.4): 6.988321
• Log P: 7.0009546
• Molar Refractivity: 141.8497 cm^3
• Polarizability: 55.57741 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds