1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 202697
• Molecular Formular: C27H22O8
• Molecular Mass: 474.45878
• Monoisotopic Mass: 474.13146766
• SMILES: C\1(=C/2\OC(=O)c3c2cccc3)/C(=O)OC(c2c1cc(c(c2)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc2C(OC(=O)/C(=C\3/OC(=O)c4c3cccc4)/c2cc1OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H22O8/c1-30-19-10-9-14(11-20(19)31-2)24-18-13-22(33-4)21(32-3)12-17(18)23(27(29)34-24)25-15-7-5-6-8-16(15)26(28)35-25/h5-13,24H,1-4H3/b25-23+
• InChIKey: PZSAMEADTHHWPZ-WJTDDFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-(3-oxo-1,3-dihydro-2-benzofuran-1-ylidene)-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-(3-oxo-2-benzofuran-1-ylidene)-1H-2-benzopyran-3-one

Database IDs

• PubChem SID: 164258607
• PubChem CID: 42648593

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.126392
• LogD (pH = 7.4): 4.126392
• Log P: 4.126392
• Molar Refractivity: 126.6276 cm^3
• Polarizability: 48.740643 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds