methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate

• ChemBase ID: 84960
• Molecular Formular: C16H22Br2O4
• Molecular Mass: 438.15148
• Monoisotopic Mass: 435.98848318
• SMILES: O=C(C(C12CC3(C(C(=O)OC)Br)CC(C1)CC(C3)C2)Br)OC
• Canonical SMILES: COC(=O)C(C12CC3CC(C1)CC(C2)(C3)C(C(=O)OC)Br)Br
• InChI: InChI=1S/C16H22Br2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3
• InChIKey: XCTRAEBJMVZNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• IUPAC Traditional name: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• Synonyms: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)-1-adamantyl]acetate

Database IDs

• MDL Number: MFCD00154487
• PubChem SID: 162072076
• PubChem CID: 2795019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.67843
• LogD (pH = 7.4): 3.67843
• Log P: 3.67843
• Molar Refractivity: 87.9626 cm^3
• Polarizability: 35.290836 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true