7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one

• ChemBase ID: 182028
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: C12(C(c3nc(sc3)C)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)c1csc(n1)C
• InChI: InChI=1S/C14H19NO3S/c1-9-15-11(7-19-9)10-6-12(16)18-14(10)4-5-17-13(2,3)8-14/h7,10H,4-6,8H2,1-3H3
• InChIKey: WQZMMLXBVPHJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one

Database IDs

• PubChem SID: 164237938
• PubChem CID: 580746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2186192
• LogD (pH = 7.4): 1.2201099
• Log P: 1.220129
• Molar Refractivity: 71.471 cm^3
• Polarizability: 28.33225 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds