methyl 4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

• ChemBase ID: 199205
• Molecular Formular: C18H22O6
• Molecular Mass: 334.36368
• Monoisotopic Mass: 334.14163842
• SMILES: C1(=O)C(C(C(O1)(C)C)C(C(=O)c1ccc(cc1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)OC(C1C(C(=O)c1ccc(cc1)OC)C)(C)C
• InChI: InChI=1S/C18H22O6/c1-10(15(19)11-6-8-12(22-4)9-7-11)14-13(16(20)23-5)17(21)24-18(14,2)3/h6-10,13-14H,1-5H3
• InChIKey: YRJKFBGFNIASNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
• IUPAC Traditional name: methyl 4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

Database IDs

• PubChem SID: 164255115
• PubChem CID: 5179577

CALCULATED PROPERTIES

• Acid pKa: 13.554993
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3561296
• LogD (pH = 7.4): 2.3561294
• Log P: 2.3561296
• Molar Refractivity: 86.0187 cm^3
• Polarizability: 34.00807 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds