ethyl (4aR)-4a-methyl-2,5-dioxo-2,3,4,4a,5,6,7,8-octahydronaphthalene-1-carboxylate

• ChemBase ID: 806756
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C1CC2=C(C(=O)CC[C@]2(C(=O)C1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C2CCCC(=O)[C@@]2(CCC1=O)C
• InChI: InChI=1S/C14H18O4/c1-3-18-13(17)12-9-5-4-6-11(16)14(9,2)8-7-10(12)15/h3-8H2,1-2H3/t14-/m1/s1
• InChIKey: JJBCOYHHOYPMGC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aR)-4a-methyl-2,5-dioxo-2,3,4,4a,5,6,7,8-octahydronaphthalene-1-carboxylate
• IUPAC Traditional name: ethyl (4aR)-4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate
• Synonyms: (R)-4A-METHYL-2,5-DIOXO-2,3,4,4A,5,6,7,8-OCTAHYDRO-NAPHTHALENE-1-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 18.22104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3978517
• LogD (pH = 7.4): 2.3978517
• Log P: 2.3978517
• Molar Refractivity: 66.3314 cm^3
• Polarizability: 25.759684 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%