3-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl}-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase ID: 304206
• Molecular Formular: C26H28O7
• Molecular Mass: 452.49632
• Monoisotopic Mass: 452.18350324
• SMILES: c12c(cc3c(c1)occ(c3=O)c1ccc(c(c1)OC)OC[C@H](C(C)(C)O)O)C=CC(O2)(C)C
• Canonical SMILES: COc1cc(ccc1OC[C@H](C(O)(C)C)O)c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C
• InChI: InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1
• InChIKey: RDXLWAJRBPKMPD-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl}-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC Traditional name: 3-{4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl}-8,8-dimethylpyrano[3,2-g]chromen-4-one
• Synonyms: Pierreione B

Database IDs

• CAS Number: 1292766-21-2

CALCULATED PROPERTIES

• Acid pKa: 13.196437
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.299564
• LogD (pH = 7.4): 3.2995632
• Log P: 3.299564
• Molar Refractivity: 124.3718 cm^3
• Polarizability: 47.907658 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0