3-hexyl-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189085
• Molecular Formular: C27H34O6
• Molecular Mass: 454.55526
• Monoisotopic Mass: 454.23553881
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(c(c(c1)OC)OC)OC)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H34O6/c1-7-8-9-10-11-21-17(2)20-12-13-22(18(3)25(20)33-27(21)28)32-16-19-14-23(29-4)26(31-6)24(15-19)30-5/h12-15H,7-11,16H2,1-6H3
• InChIKey: ACICRKJDVCZNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164244995
• PubChem CID: 1789224

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3083577
• LogD (pH = 7.4): 6.3083577
• Log P: 6.3083577
• Molar Refractivity: 128.6993 cm^3
• Polarizability: 50.01614 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds