(2S)-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 304792
• Molecular Formular: C18H18O8
• Molecular Mass: 362.33072
• Monoisotopic Mass: 362.10016754
• SMILES: c1(c(c(c2c(c1)O[C@@H](CC2=O)c1cc(c(c(c1)O)OC)OC)O)OC)O
• Canonical SMILES: COc1c(O)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)OC)O
• InChI: InChI=1S/C18H18O8/c1-23-14-5-8(4-10(20)17(14)24-2)12-6-9(19)15-13(26-12)7-11(21)18(25-3)16(15)22/h4-5,7,12,20-22H,6H2,1-3H3/t12-/m0/s1
• InChIKey: HMTSHCGCQPCGLA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone

Database IDs

• CAS Number: 310888-07-4

CALCULATED PROPERTIES

• Acid pKa: 8.373675
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.3615184
• LogD (pH = 7.4): 2.318363
• Log P: 2.3620942
• Molar Refractivity: 90.6794 cm^3
• Polarizability: 34.93954 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder