(4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-(prop-2-en-1-yl)cyclohex-2-en-1-one

• ChemBase ID: 128239
• Molecular Formular: C22H30O6
• Molecular Mass: 390.47
• Monoisotopic Mass: 390.20423868
• SMILES: O=C1C=C[C@H](OC)C[C@]1(CC=C)[C@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1
• Canonical SMILES: C=CC[C@@]1(C[C@@H](OC)C=CC1=O)[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C
• InChI: InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1
• InChIKey: JCRROBQLLRCCAV-SQKDIAQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-(prop-2-en-1-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: megaphone (molecule)
• Synonyms: Megaphone (molecule)

Database IDs

• CAS Number: 64332-37-2
• PubChem SID: 162222548
• PubChem CID: 442908; 324150
• Chemspider ID: 391211
• Wikipedia Title: Megaphone_(molecule)

CALCULATED PROPERTIES

• Acid pKa: 14.107106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2665725
• LogD (pH = 7.4): 3.2665722
• Log P: 3.2665725
• Molar Refractivity: 108.6027 cm^3
• Polarizability: 42.00166 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 °C
• Density: 1.242 g/cm^3