(2S)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol

• ChemBase ID: 305626
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c1(ccc2c(c1)O[C@@H](CC2)c1cc(c(cc1)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)[C@@H]1CCc2c(O1)cc(cc2)O)C
• InChI: InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3/t19-/m0/s1
• InChIKey: HORNIGLAKNPZGF-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol
• IUPAC Traditional name: (2S)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol
• Synonyms: 7,4'-Dihydroxy-3'-prenylflavan

Database IDs

• CAS Number: 376361-96-5

CALCULATED PROPERTIES

• Acid pKa: 9.162886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2056146
• LogD (pH = 7.4): 5.198298
• Log P: 5.205708
• Molar Refractivity: 92.9192 cm^3
• Polarizability: 35.4912 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil