6-(4-butoxy-3-methoxyphenyl)-4,8-diethoxy-1,3-dimethyl-6H-cyclohepta[c]furan-6-ylium perchlorate

• ChemBase ID: 203859
• Molecular Formular: C26H33ClO9
• Molecular Mass: 524.98782
• Monoisotopic Mass: 524.18131032
• SMILES: c12c(c(oc1C)C)C(=C[C+](C=C2OCC)c1cc(c(cc1)OCCCC)OC)OCC.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCOc1ccc(cc1OC)[C+]1C=C(OCC)c2c(C(=C1)OCC)c(oc2C)C
• InChI: InChI=1S/C26H33O5.ClHO4/c1-7-10-13-30-21-12-11-19(14-22(21)27-6)20-15-23(28-8-2)25-17(4)31-18(5)26(25)24(16-20)29-9-3;2-1(3,4)5/h11-12,14-16H,7-10,13H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: FNHWMUZGSNTKMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-butoxy-3-methoxyphenyl)-4,8-diethoxy-1,3-dimethyl-6H-cyclohepta[c]furan-6-ylium perchlorate
• IUPAC Traditional name: 6-(4-butoxy-3-methoxyphenyl)-4,8-diethoxy-1,3-dimethyl-6H-cyclohepta[c]furan-6-ylium perchlorate

Database IDs

• PubChem SID: 164259769
• PubChem CID: 44658341

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3191562
• LogD (pH = 7.4): 2.3191562
• Log P: 2.3191562
• Molar Refractivity: 124.0238 cm^3
• Polarizability: 50.239586 Å^3
• Polar Surface Area: 50.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds