(2Z)-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 218749
• Molecular Formular: C28H32O6
• Molecular Mass: 464.55008
• Monoisotopic Mass: 464.21988874
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(cc2)OC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC/C=C(/CCC=C(C)C)\C)cc(c1OC)OC
• InChI: InChI=1S/C28H32O6/c1-18(2)8-7-9-19(3)12-13-33-21-10-11-22-23(17-21)34-24(27(22)29)14-20-15-25(30-4)28(32-6)26(16-20)31-5/h8,10-12,14-17H,7,9,13H2,1-6H3/b19-12+,24-14-
• InChIKey: MXLNEWQDZRPUCH-ISWSIQJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164274659
• PubChem CID: 1758778

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.59255
• LogD (pH = 7.4): 5.59255
• Log P: 5.59255
• Molar Refractivity: 135.8199 cm^3
• Polarizability: 51.433113 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds