(4aR,6S,7R,7aS)-6-hydroxy-7-methyl-octahydrocyclopenta[c]pyran-3-one

• ChemBase ID: 304292
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: [C@H]12[C@H](COC(=O)C1)[C@H]([C@H](C2)O)C
• Canonical SMILES: O=C1OC[C@H]2[C@@H](C1)C[C@@H]([C@@H]2C)O
• InChI: InChI=1S/C9H14O3/c1-5-7-4-12-9(11)3-6(7)2-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
• InChIKey: DPDXVBIWZBJGSX-XUTVFYLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99946-04-0

CALCULATED PROPERTIES

• Acid pKa: 14.936109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20520896
• LogD (pH = 7.4): 0.20520894
• Log P: 0.20520896
• Molar Refractivity: 42.8692 cm^3
• Polarizability: 17.273245 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid