(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 306134
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c1(c(c(c2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(cc1)O)O)C)OC
• Canonical SMILES: COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1C)O)O
• InChI: InChI=1S/C17H16O6/c1-8-11(22-2)7-12-13(14(8)19)15(20)16(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
• InChIKey: MGHMBAZWBKOORJ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-Methyl-7-O-methylaromadendrin

Database IDs

• CAS Number: 852385-13-8

CALCULATED PROPERTIES

• Acid pKa: 8.835282
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7790658
• LogD (pH = 7.4): 2.763625
• Log P: 2.779265
• Molar Refractivity: 82.1515 cm^3
• Polarizability: 31.606424 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder