(2S)-5-(acetyloxy)-8-(3-methylbut-2-en-1-yl)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate

• ChemBase ID: 186412
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c12c(C(=O)C[C@H](O1)c1ccccc1)c(cc(c2CC=C(C)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=CCc1c(OC(=O)C)cc(c2c1O[C@@H](CC2=O)c1ccccc1)OC(=O)C)C
• InChI: InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1
• InChIKey: ZWTXAHLNCWXTAY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(acetyloxy)-8-(3-methylbut-2-en-1-yl)-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate
• IUPAC Traditional name: (2S)-5-(acetyloxy)-8-(3-methylbut-2-en-1-yl)-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl acetate

Database IDs

• PubChem SID: 164242322
• PubChem CID: 6575957

CALCULATED PROPERTIES

• Acid pKa: 13.789606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0388927
• LogD (pH = 7.4): 4.0388927
• Log P: 4.0388927
• Molar Refractivity: 111.8547 cm^3
• Polarizability: 43.269974 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds