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

• ChemBase ID: 306072
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C1(=O)[C@@](C[C@@H]2[C@H](C1)C(=C)C(=O)O2)(C)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1=C)CC(=O)[C@@](C2)(C)O
• InChI: InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1
• InChIKey: GFSTVWDPRTWASK-XSSZXYGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-octahydro-1-benzofuran-2,5-dione
• IUPAC Traditional name: (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-tetrahydro-1-benzofuran-2,5-dione
• Synonyms: Paeonilactone B

Database IDs

• CAS Number: 98751-78-1

CALCULATED PROPERTIES

• Acid pKa: 13.181883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42879352
• LogD (pH = 7.4): 0.4287928
• Log P: 0.42879352
• Molar Refractivity: 47.7025 cm^3
• Polarizability: 18.982718 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0