1,3-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)prop-2-en-1-one

• ChemBase ID: 79827
• Molecular Formular: C31H40O11
• Molecular Mass: 588.6427
• Monoisotopic Mass: 588.2570621
• SMILES: O1c2cc(ccc2OCCOCCOCCOCC1)C(=O)/C=C/c1cc2c(cc1)OCCOCCOCCOCCO2
• Canonical SMILES: O=C(c1ccc2c(c1)OCCOCCOCCOCCO2)/C=C/c1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C31H40O11/c32-27(26-3-6-29-31(24-26)42-22-18-38-14-10-34-8-12-36-16-20-40-29)4-1-25-2-5-28-30(23-25)41-21-17-37-13-9-33-7-11-35-15-19-39-28/h1-6,23-24H,7-22H2
• InChIKey: DWJIUBVDGSMUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)prop-2-en-1-one
• Synonyms: 1,3-di(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00218355
• PubChem SID: 162044590
• PubChem CID: 5708634

CALCULATED PROPERTIES

• Acid pKa: 16.972563
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 2.6347373
• LogD (pH = 7.4): 2.6347373
• Log P: 2.6347373
• Molar Refractivity: 155.0528 cm^3
• Polarizability: 60.281414 Å^3
• Polar Surface Area: 109.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false