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

• ChemBase ID: 304511
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: [C@H]12[C@H](COC(=O)[C@@H]1CO)[C@H]([C@H](C2)O)C
• Canonical SMILES: OC[C@H]1C(=O)OC[C@H]2[C@@H]1C[C@@H]([C@@H]2C)O
• InChI: InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8-,9+/m1/s1
• InChIKey: DYRWCEDTDIXFOD-OKNNCHMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132339-37-8

CALCULATED PROPERTIES

• Acid pKa: 14.754988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5325759
• LogD (pH = 7.4): -0.53257596
• Log P: -0.5325759
• Molar Refractivity: 49.2184 cm^3
• Polarizability: 19.770178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder