(1R,5R,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one

• ChemBase ID: 305752
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: [C@H]12[C@@]3(CCO[C@](C1)(O3)C)CC(=O)O2
• Canonical SMILES: O=C1O[C@H]2[C@]3(C1)CCO[C@](C2)(O3)C
• InChI: InChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8+,9-/m1/s1
• InChIKey: QIUBALCNECIHCV-BWVDBABLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.0^1,^5]undecan-3-one
• IUPAC Traditional name: (1R,5R,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.0^1,^5]undecan-3-one
• Synonyms: Buergerinin G

Database IDs

• CAS Number: 263764-83-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3713957
• LogD (pH = 7.4): 0.3713957
• Log P: 0.3713957
• Molar Refractivity: 42.0087 cm^3
• Polarizability: 17.378038 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder