5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase ID: 306205
• Molecular Formular: C27H28O10
• Molecular Mass: 512.50522
• Monoisotopic Mass: 512.1682471
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc(c(c3=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)(C)C
• InChI: InChI=1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3/t12-,19-,21+,22+,26-/m0/s1
• InChIKey: HFACBAJBHOSYOZ-GULSFEPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pyrano[2,3-h]chromen-4-one
• Synonyms: Acuminatin

Database IDs

• CAS Number: 143601-07-4

CALCULATED PROPERTIES

• Acid pKa: 7.3784957
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 2.5500617
• LogD (pH = 7.4): 2.2474554
• Log P: 2.5557227
• Molar Refractivity: 132.6457 cm^3
• Polarizability: 51.04106 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder