2-[3-(acetyloxy)adamantan-1-yl]propan-2-yl acetate

• ChemBase ID: 83475
• Molecular Formular: C17H26O4
• Molecular Mass: 294.38594
• Monoisotopic Mass: 294.18310931
• SMILES: O(C(C12CC3(OC(=O)C)CC(C1)CC(C2)C3)(C)C)C(=O)C
• Canonical SMILES: CC(=O)OC12CC3CC(C1)CC(C2)(C3)C(OC(=O)C)(C)C
• InChI: InChI=1S/C17H26O4/c1-11(18)20-15(3,4)16-6-13-5-14(7-16)9-17(8-13,10-16)21-12(2)19/h13-14H,5-10H2,1-4H3
• InChIKey: RLXDPLARQIAXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(acetyloxy)adamantan-1-yl]propan-2-yl acetate
• IUPAC Traditional name: 2-[3-(acetyloxy)adamantan-1-yl]propan-2-yl acetate
• Synonyms: 1-[3-(acetyloxy)-1-adamantyl]-1-methylethyl acetate

Database IDs

• MDL Number: MFCD00167859
• PubChem SID: 162070593
• PubChem CID: 540121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1715078
• LogD (pH = 7.4): 2.1715078
• Log P: 2.1715078
• Molar Refractivity: 77.4879 cm^3
• Polarizability: 31.403383 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true