(2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde

• ChemBase ID: 303979
• Molecular Formular: C26H28O10
• Molecular Mass: 500.49452
• Monoisotopic Mass: 500.1682471
• SMILES: c1(c(c(c2c(c1C=O)O[C@H]([C@@H]([C@@H]2CC(C)C)C(C)C)c1c(c(c(c(c1O)C=O)O)C=O)O)O)C=O)O
• Canonical SMILES: O=Cc1c2O[C@H]([C@@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O
• InChI: InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1
• InChIKey: PHQDMQGEKNBIPF-FLFOAQQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde
• IUPAC Traditional name: (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-3-isopropyl-4-(2-methylpropyl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde
• Synonyms: Sideroxylonal A

Database IDs

• CAS Number: 145382-68-9

CALCULATED PROPERTIES

• Acid pKa: 5.788411
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 8.338188
• LogD (pH = 7.4): 5.884331
• Log P: 8.526191
• Molar Refractivity: 132.8755 cm^3
• Polarizability: 48.963913 Å^3
• Polar Surface Area: 178.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder