4-{[(2E,6R)-7-ethoxy-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 305577
• Molecular Formular: C23H28O6
• Molecular Mass: 400.46482
• Monoisotopic Mass: 400.18858862
• SMILES: c12c(cc3c(c1OC/C=C(/CC[C@H](C(C)(C)OCC)O)\C)ccc(=O)o3)occ2
• Canonical SMILES: CCOC([C@@H](CC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)O)(C)C
• InChI: InChI=1S/C23H28O6/c1-5-28-23(3,4)20(24)8-6-15(2)10-12-27-22-16-7-9-21(25)29-19(16)14-18-17(22)11-13-26-18/h7,9-11,13-14,20,24H,5-6,8,12H2,1-4H3/b15-10+/t20-/m1/s1
• InChIKey: CJQYULOPIOIXTA-XMUSRXTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E,6R)-7-ethoxy-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 4-{[(2E,6R)-7-ethoxy-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: NPD-N; 6'-Hydroxy-7'-ethoxybergamottin

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.001323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6652677
• LogD (pH = 7.4): 3.6652677
• Log P: 3.6652677
• Molar Refractivity: 111.6211 cm^3
• Polarizability: 43.921597 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder