(2S)-2-(4-hydroxyphenyl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 306140
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c12c(cc3c(c1)O[C@@H](CC3=O)c1ccc(cc1)O)C=CC(O2)(C)C
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc1c(c2)C=CC(O1)(C)C
• InChI: InChI=1S/C20H18O4/c1-20(2)8-7-13-9-15-16(22)10-17(12-3-5-14(21)6-4-12)23-19(15)11-18(13)24-20/h3-9,11,17,21H,10H2,1-2H3/t17-/m0/s1
• InChIKey: AZNAWXMYPBINIJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphenyl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: (2S)-2-(4-hydroxyphenyl)-8,8-dimethyl-2H,3H-pyrano[3,2-g]chromen-4-one
• Synonyms: 5-Dehydroxyparatocarpin K

Database IDs

• CAS Number: 124858-37-3

CALCULATED PROPERTIES

• Acid pKa: 9.471664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.692816
• LogD (pH = 7.4): 3.6892169
• Log P: 3.692862
• Molar Refractivity: 91.7214 cm^3
• Polarizability: 35.029556 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder