(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione

• ChemBase ID: 304871
• Molecular Formular: C19H20O6
• Molecular Mass: 344.3585
• Monoisotopic Mass: 344.12598836
• SMILES: [C@H]12C[C@H]([C@@H]3[C@@H](C1)[C@]1([C@H](CC3=O)C(=O)O[C@@H](C1)c1cocc1)C)C(=O)O2
• Canonical SMILES: O=C1O[C@@H](C[C@@]2([C@@H]1CC(=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2)C)c1cocc1
• InChI: InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10?,11?,12-,13-,15+,16-,19+/m1/s1
• InChIKey: FJCWYLRNGKSUCH-ISVGGCCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^2,^1^1.0^5,^1^0]hexadecane-3,6,15-trione
• IUPAC Traditional name: (1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^2,^1^1.0^5,^1^0]hexadecane-3,6,15-trione
• Synonyms: Diosbulbin D

Database IDs

• CAS Number: 66756-57-8

CALCULATED PROPERTIES

• Acid pKa: 16.931719
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6507658
• LogD (pH = 7.4): 1.6507658
• Log P: 1.6507658
• Molar Refractivity: 84.2848 cm^3
• Polarizability: 33.608803 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0