5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-4H-chromen-4-one

• ChemBase ID: 304962
• Molecular Formular: C25H24O5
• Molecular Mass: 404.45506
• Monoisotopic Mass: 404.16237387
• SMILES: c1(cc(c2c(c1[C@@H]1C=C(CC[C@H]1C(=C)C)C)occ(c2=O)c1ccc(cc1)O)O)O
• Canonical SMILES: CC1=C[C@H]([C@@H](CC1)C(=C)C)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O
• InChI: InChI=1S/C25H24O5/c1-13(2)17-9-4-14(3)10-18(17)22-20(27)11-21(28)23-24(29)19(12-30-25(22)23)15-5-7-16(26)8-6-15/h5-8,10-12,17-18,26-28H,1,4,9H2,2-3H3/t17-,18+/m0/s1
• InChIKey: LRYZMDSDXSWBMU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]chromen-4-one
• Synonyms: Ficusin A

Database IDs

• CAS Number: 173429-83-9

CALCULATED PROPERTIES

• Acid pKa: 6.3484244
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.686992
• LogD (pH = 7.4): 4.606685
• Log P: 5.744262
• Molar Refractivity: 116.7488 cm^3
• Polarizability: 44.280777 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder