5-(propan-2-yl)-tetrahydrospiro[[1,3]oxazolo[3,4-c][1,3]oxazole-3,1'-cyclohexane]-7a-ylmethanol

• ChemBase ID: 180876
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: N12C(COC1C(C)C)(COC12CCCCC1)CO
• Canonical SMILES: OCC12COC(N2C2(OC1)CCCCC2)C(C)C
• InChI: InChI=1S/C14H25NO3/c1-11(2)12-15-13(8-16,9-17-12)10-18-14(15)6-4-3-5-7-14/h11-12,16H,3-10H2,1-2H3
• InChIKey: OUEKAKINTPQQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-tetrahydrospiro[[1,3]oxazolo[3,4-c][1,3]oxazole-3,1'-cyclohexane]-7a-ylmethanol
• IUPAC Traditional name: 5-isopropyl-dihydro-1H-spiro[[1,3]oxazolo[3,4-c][1,3]oxazole-3,1'-cyclohexane]-7a-ylmethanol

Database IDs

• PubChem SID: 164236786
• PubChem CID: 4669063

CALCULATED PROPERTIES

• Acid pKa: 14.618286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.20398
• LogD (pH = 7.4): 2.3426306
• Log P: 2.3447185
• Molar Refractivity: 68.9362 cm^3
• Polarizability: 27.867867 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds