4-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 305660
• Molecular Formular: C24H28O6
• Molecular Mass: 412.47552
• Monoisotopic Mass: 412.18858862
• SMILES: c12c(cc3c(c1OC/C=C(/CC[C@@H]1C(OC(O1)(C)C)(C)C)\C)ccc(=O)o3)occ2
• Canonical SMILES: C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H]1OC(OC1(C)C)(C)C
• InChI: InChI=1S/C24H28O6/c1-15(6-8-20-23(2,3)30-24(4,5)29-20)10-12-27-22-16-7-9-21(25)28-19(16)14-18-17(22)11-13-26-18/h7,9-11,13-14,20H,6,8,12H2,1-5H3/b15-10+/t20-/m1/s1
• InChIKey: DLFOGGFNAICJAO-XMUSRXTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 4-{[(2E)-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one
• Synonyms: 6',7'-Dihydroxybergamottin acetonide

Database IDs

• CAS Number: 684217-08-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.367758
• LogD (pH = 7.4): 4.367758
• Log P: 4.367758
• Molar Refractivity: 114.3283 cm^3
• Polarizability: 45.10756 Å^3
• Polar Surface Area: 67.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder