(3aS,4S,5S,11aR)-5-(acetyloxy)-6-(methoxycarbonyl)-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyloxirane-2-carboxylate

• ChemBase ID: 305829
• Molecular Formular: C23H28O9
• Molecular Mass: 448.46302
• Monoisotopic Mass: 448.17333248
• SMILES: C1CC(=C[C@@H]2[C@@H]([C@@H]([C@H](C(=C1)C(=O)OC)OC(=O)C)OC(=O)[C@@]1(C)[C@@H](C)O1)C(=C)C(=O)O2)C
• Canonical SMILES: COC(=O)C1=CCCC(=C[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C)C(=C)C(=O)O2)C
• InChI: InChI=1S/C23H28O9/c1-11-8-7-9-15(21(26)28-6)18(29-14(4)24)19(31-22(27)23(5)13(3)32-23)17-12(2)20(25)30-16(17)10-11/h9-10,13,16-19H,2,7-8H2,1,3-6H3/b11-10+,15-9+/t13-,16-,17+,18+,19+,23-/m1/s1
• InChIKey: JIEVJXRUYDZFTD-CVQTXJQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,5S,11aR)-5-(acetyloxy)-6-(methoxycarbonyl)-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyloxirane-2-carboxylate
• IUPAC Traditional name: (3aS,4S,5S,11aR)-5-(acetyloxy)-6-(methoxycarbonyl)-10-methyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2R,3R)-2,3-dimethyloxirane-2-carboxylate
• Synonyms: Uvedalin

Database IDs

• CAS Number: 24694-79-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7208302
• LogD (pH = 7.4): 2.7208302
• Log P: 2.7208302
• Molar Refractivity: 110.8757 cm^3
• Polarizability: 44.071583 Å^3
• Polar Surface Area: 117.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder