(1R,5S,9S)-11-hydroxy-2,8,10-trioxatricyclo[7.3.0.01,5]dodecan-3-one

• ChemBase ID: 306366
• Molecular Formular: C9H12O5
• Molecular Mass: 200.18858
• Monoisotopic Mass: 200.06847348
• SMILES: C1CO[C@@H]2[C@]3([C@@H]1CC(=O)O3)CC(O2)O
• Canonical SMILES: O=C1C[C@H]2[C@]3(O1)CC(O[C@@H]3OCC2)O
• InChI: InChI=1S/C9H12O5/c10-6-3-5-1-2-12-8-9(5,14-6)4-7(11)13-8/h5,7-8,11H,1-4H2/t5-,7?,8-,9+/m0/s1
• InChIKey: YGCSSUJNCSTODU-KHQZUXSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,9S)-11-hydroxy-2,8,10-trioxatricyclo[7.3.0.0^1,^5]dodecan-3-one
• IUPAC Traditional name: (1R,5S,9S)-11-hydroxy-2,8,10-trioxatricyclo[7.3.0.0^1,^5]dodecan-3-one
• Synonyms: BBP03198

CALCULATED PROPERTIES

• Acid pKa: 12.30198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008991746
• LogD (pH = 7.4): -0.008997114
• Log P: -0.008991677
• Molar Refractivity: 42.9452 cm^3
• Polarizability: 18.072056 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder