9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304507
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@@H]1C(C)(C)OC(O1)(C)C)occ2
• Canonical SMILES: O=c1ccc2c(o1)c(OC[C@H]1OC(OC1(C)C)(C)C)c1c(c2)cco1
• InChI: InChI=1S/C19H20O6/c1-18(2)13(24-19(3,4)25-18)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)23-16(11)17/h5-9,13H,10H2,1-4H3/t13-/m1/s1
• InChIKey: YCWZUJWUYQAIBF-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy}furo[3,2-g]chromen-7-one
• Synonyms: O-Isopropylideneheraclenol; Heraclenol acetonide

Database IDs

• CAS Number: 64790-68-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8639512
• LogD (pH = 7.4): 2.8639512
• Log P: 2.8639512
• Molar Refractivity: 90.3717 cm^3
• Polarizability: 36.157547 Å^3
• Polar Surface Area: 67.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder