2,2-bis(propan-2-yl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

• ChemBase ID: 117098
• Molecular Formular: C21H28O6
• Molecular Mass: 376.44342
• Monoisotopic Mass: 376.18858862
• SMILES: C1(C(=O)OC(C)C)(C(=O)OC(C)C)CC2(C1)COC(OC2)c1ccccc1
• Canonical SMILES: CC(OC(=O)C1(CC2(C1)COC(OC2)c1ccccc1)C(=O)OC(C)C)C
• InChI: InChI=1S/C21H28O6/c1-14(2)26-18(22)21(19(23)27-15(3)4)10-20(11-21)12-24-17(25-13-20)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
• InChIKey: BKEBXTTWQVTWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(propan-2-yl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
• IUPAC Traditional name: 2,2-diisopropyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
• Synonyms: diisopropyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

Database IDs

• MDL Number: MFCD00101447
• PubChem SID: 162101914
• PubChem CID: 56724841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7778833
• LogD (pH = 7.4): 3.7778833
• Log P: 3.7778833
• Molar Refractivity: 98.1918 cm^3
• Polarizability: 39.4313 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.047

Product Information

• Purity: 95%