9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304424
• Molecular Formular: C16H16O6
• Molecular Mass: 304.29464
• Monoisotopic Mass: 304.09468823
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)O)O)occ2
• Canonical SMILES: O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1
• InChI: InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
• InChIKey: FOINLJRVEBYARJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
• Synonyms: Heraclenol

Database IDs

• CAS Number: 31575-93-6

CALCULATED PROPERTIES

• Acid pKa: 13.196271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1615264
• LogD (pH = 7.4): 1.1615258
• Log P: 1.1615264
• Molar Refractivity: 78.1647 cm^3
• Polarizability: 31.227617 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5