5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol

• ChemBase ID: 306119
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1c(cc2c(c1)cc(o2)c1cc(c(c(c1)O)C1=C[C@@]2(C[C@H](C1)c1c(cc(cc1)O)O2)C)O)O
• Canonical SMILES: Oc1ccc2c(c1)O[C@]1(C[C@@H]2CC(=C1)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C
• InChI: InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16?,27-/m0/s1
• InChIKey: ZVTKGVROAGDVCH-GPZGZDFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
• Synonyms: Mulberrofuran H

Database IDs

• CAS Number: 89199-99-5

CALCULATED PROPERTIES

• Acid pKa: 8.524004
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.1645637
• LogD (pH = 7.4): 5.1331353
• Log P: 5.164972
• Molar Refractivity: 123.8772 cm^3
• Polarizability: 49.53876 Å^3
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder