3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid

• ChemBase ID: 305178
• Molecular Formular: C22H28O6
• Molecular Mass: 388.45412
• Monoisotopic Mass: 388.18858862
• SMILES: c12c(c(c3c(c1C(CCC)CC(=O)O)O[C@@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C
• Canonical SMILES: CCCC(c1c2O[C@H](C)[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)C)CC(=O)O
• InChI: InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m1/s1
• InChIKey: JZWLSXINEVHWEP-ZNRZSNADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
• IUPAC Traditional name: 3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
• Synonyms: Isoapetalic acid

Database IDs

• CAS Number: 34366-34-2

CALCULATED PROPERTIES

• Acid pKa: 3.9893425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2565734
• LogD (pH = 7.4): 1.5824833
• Log P: 4.7766566
• Molar Refractivity: 106.0911 cm^3
• Polarizability: 40.716263 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder