(1S,2S,3S)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene

• ChemBase ID: 305304
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: c1c(c(c2c(c1OC)[C@H]([C@@H]([C@H]2c1cc(c(cc1OC)OC)OC)C)CC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1[C@H]1c2c(OC)c(OC)cc(c2[C@H]([C@@H]1C)CC)OC)OC
• InChI: InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3/t13-,14-,21-/m0/s1
• InChIKey: ZPOQFZFDKXZAGL-RXSFTSLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
• IUPAC Traditional name: (1S,2S,3S)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
• Synonyms: NPD; γ-Diasarone

Database IDs

• CAS Number: 80434-33-9

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.474334
• LogD (pH = 7.4): 4.474334
• Log P: 4.474334
• Molar Refractivity: 116.0602 cm^3
• Polarizability: 45.197407 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder