2,2-bis(propan-2-yl) 6,6-dimethoxyspiro[3.3]heptane-2,2-dicarboxylate

• ChemBase ID: 281373
• Molecular Formular: C17H28O6
• Molecular Mass: 328.40062
• Monoisotopic Mass: 328.18858862
• SMILES: C1(C(=O)OC(C)C)(C(=O)OC(C)C)CC2(C1)CC(C2)(OC)OC
• Canonical SMILES: COC1(OC)CC2(C1)CC(C2)(C(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C17H28O6/c1-11(2)22-13(18)16(14(19)23-12(3)4)7-15(8-16)9-17(10-15,20-5)21-6/h11-12H,7-10H2,1-6H3
• InChIKey: ZCZRABRYWOITQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(propan-2-yl) 6,6-dimethoxyspiro[3.3]heptane-2,2-dicarboxylate
• IUPAC Traditional name: 2,2-diisopropyl 6,6-dimethoxyspiro[3.3]heptane-2,2-dicarboxylate
• Synonyms: diisopropyl 6,6-dimethoxyspiro[3.3]heptane-2,2-dicarboxylate

Database IDs

• MDL Number: MFCD11858161
• PubChem SID: 180666904
• PubChem CID: 39872260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4076366
• LogD (pH = 7.4): 2.4076366
• Log P: 2.4076366
• Molar Refractivity: 83.4176 cm^3
• Polarizability: 33.569046 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%