1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 216298
• Molecular Formular: C28H26O7S
• Molecular Mass: 506.56684
• Monoisotopic Mass: 506.13992417
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1cc(c(c(c1)OC)OC)OC)c1ccc(SC)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H26O7S/c1-15-25-21(29)11-18(17-7-9-20(36-6)10-8-17)12-22(26(25)16(2)34-15)35-28(30)19-13-23(31-3)27(33-5)24(14-19)32-4/h7-14H,1-6H3
• InChIKey: FVCGVLBVDNBZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-8-oxocyclohepta[c]furan-4-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164272208
• PubChem CID: 16406690

CALCULATED PROPERTIES

• Acid pKa: 15.296765
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.866219
• LogD (pH = 7.4): 4.866219
• Log P: 4.866219
• Molar Refractivity: 142.1902 cm^3
• Polarizability: 53.133354 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds