(4aR,6S,7R,7aS)-7-methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl acetate

• ChemBase ID: 304341
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: [C@H]12[C@H](COC(=O)C1)[C@H]([C@H](C2)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)COC(=O)C2
• InChI: InChI=1S/C11H16O4/c1-6-9-5-14-11(13)4-8(9)3-10(6)15-7(2)12/h6,8-10H,3-5H2,1-2H3/t6-,8-,9-,10+/m1/s1
• InChIKey: MBJHSEZGXPVNLN-QQRDMOCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6S,7R,7aS)-7-methyl-3-oxo-octahydrocyclopenta[c]pyran-6-yl acetate
• IUPAC Traditional name: (4aR,6S,7R,7aS)-7-methyl-3-oxo-hexahydro-1H-cyclopenta[c]pyran-6-yl acetate
• Synonyms: NPD; Isoboonein acetate

Database IDs

• CAS Number: 99891-77-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64633435
• LogD (pH = 7.4): 0.64633435
• Log P: 0.64633435
• Molar Refractivity: 52.0207 cm^3
• Polarizability: 21.126787 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder