(5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 186429
• Molecular Formular: C15H22O6
• Molecular Mass: 298.33158
• Monoisotopic Mass: 298.14163842
• SMILES: [C@]12(C(=O)OC(C1)(C(=O)C)C)C(=O)OC(C2)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)C(=O)C)C
• InChI: InChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3/t11?,14?,15-/m0/s1
• InChIKey: NYCRPINFKBTAEY-KWCHVYNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: (5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164242339
• PubChem CID: 16396580

CALCULATED PROPERTIES

• Acid pKa: 17.923674
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8220314
• LogD (pH = 7.4): 1.8220314
• Log P: 1.8220314
• Molar Refractivity: 72.6905 cm^3
• Polarizability: 29.306017 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (3:1)
• Classification: Derivatives & analogs of Natural Compounds