(3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dione

• ChemBase ID: 306077
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C1(=O)[C@@](C[C@@H]2[C@H](C1)[C@H](C(=O)O2)C)(C)O
• Canonical SMILES: C[C@H]1C(=O)O[C@H]2[C@@H]1CC(=O)[C@@](C2)(C)O
• InChI: InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1
• InChIKey: NODZICYHUGDVAM-IBNKKVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-octahydro-1-benzofuran-2,5-dione
• IUPAC Traditional name: (3R,3aR,6S,7aR)-6-hydroxy-3,6-dimethyl-tetrahydro-3H-1-benzofuran-2,5-dione
• Synonyms: Paeonilactone A

Database IDs

• CAS Number: 98751-79-2

CALCULATED PROPERTIES

• Acid pKa: 13.18653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28713882
• LogD (pH = 7.4): 0.2871381
• Log P: 0.28713882
• Molar Refractivity: 47.8991 cm^3
• Polarizability: 19.233047 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder