4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine

• ChemBase ID: 85006
• Molecular Formular: C14H21Cl2NO2
• Molecular Mass: 306.22804
• Monoisotopic Mass: 305.09493428
• SMILES: O1C2C1(CC(C1C2(C1(Cl)Cl)N1CCOCC1)(C)C)C
• Canonical SMILES: CC12OC2C2(C(C(C1)(C)C)C2(Cl)Cl)N1CCOCC1
• InChI: InChI=1S/C14H21Cl2NO2/c1-11(2)8-12(3)10(19-12)13(9(11)14(13,15)16)17-4-6-18-7-5-17/h9-10H,4-8H2,1-3H3
• InChIKey: LENBNQSXDZTTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine
• IUPAC Traditional name: 4-{8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0^{2,4}]octan-1-yl}morpholine
• Synonyms: 4-(8,8-dichloro-4,6,6-trimethyl-3-oxatricyclo[5.1.0.0~2,4~]oct-1-yl)morpholine

Database IDs

• MDL Number: MFCD00220541
• PubChem SID: 162072122
• PubChem CID: 2795059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7145665
• LogD (pH = 7.4): 2.7350764
• Log P: 2.7353442
• Molar Refractivity: 75.1796 cm^3
• Polarizability: 30.237936 Å^3
• Polar Surface Area: 25.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true