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

• ChemBase ID: 305598
• Molecular Formular: C21H28O5
• Molecular Mass: 360.44402
• Monoisotopic Mass: 360.193674
• SMILES: c1c(cc2c(c1)ccc(=O)o2)OC/C=C(/CC[C@H](C(C)(C)OCC)O)\C
• Canonical SMILES: CCOC([C@@H](CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)O)(C)C
• InChI: InChI=1S/C21H28O5/c1-5-25-21(3,4)19(22)10-6-15(2)12-13-24-17-9-7-16-8-11-20(23)26-18(16)14-17/h7-9,11-12,14,19,22H,5-6,10,13H2,1-4H3/b15-12+/t19-/m1/s1
• InChIKey: FEQHBHHTIGJGNR-LBKOFNPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 14.001323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5061443
• LogD (pH = 7.4): 3.5061443
• Log P: 3.5061443
• Molar Refractivity: 102.78 cm^3
• Polarizability: 39.54297 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil