4-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 305641
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: c12c(cc3c(c1OC/C=C(/CC[C@H](C(C)(C)O)O)\C)ccc(=O)o3)occ2
• Canonical SMILES: C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H](C(O)(C)C)O
• InChI: InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1
• InChIKey: IXZUPBUEKFXTSD-INMULRNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 4-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: 6',7'-Dihydroxybergamottin

Database IDs

• CAS Number: 264234-05-1

CALCULATED PROPERTIES

• Acid pKa: 13.842452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6653333
• LogD (pH = 7.4): 2.665333
• Log P: 2.6653333
• Molar Refractivity: 102.1213 cm^3
• Polarizability: 40.168457 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder