(4aS,7S,7aR)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

• ChemBase ID: 303986
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: [C@H]12[C@H](COC=C1C(=O)O)[C@H](CC2)C
• Canonical SMILES: C[C@H]1CC[C@H]2[C@@H]1COC=C2C(=O)O
• InChI: InChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h5-8H,2-4H2,1H3,(H,11,12)/t6-,7-,8+/m0/s1
• InChIKey: IACOJCUIVGRIKS-BIIVOSGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7S,7aR)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
• IUPAC Traditional name: (4aS,7S,7aR)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
• Synonyms: 1,6,8-Trideoxyshanzhigenin

Database IDs

• CAS Number: 99173-00-9

CALCULATED PROPERTIES

• Acid pKa: 4.910576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6534095
• LogD (pH = 7.4): -1.1111258
• Log P: 1.3418022
• Molar Refractivity: 47.6144 cm^3
• Polarizability: 18.681765 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 93.0