methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate

• ChemBase ID: 83546
• Molecular Formular: C17H26O4
• Molecular Mass: 294.38594
• Monoisotopic Mass: 294.18310931
• SMILES: O([C@@H]1C2C(C3CC1CC(C2)C3)C(=O)OC)C1OCCCC1
• Canonical SMILES: COC(=O)C1C2CC3CC1[C@H](C(C2)C3)OC1CCCCO1
• InChI: InChI=1S/C17H26O4/c1-19-17(18)15-11-6-10-7-12(9-11)16(13(15)8-10)21-14-4-2-3-5-20-14/h10-16H,2-9H2,1H3/t10?,11?,12?,13?,14?,15?,16-/m0/s1
• InChIKey: YWKYPYDRLXTVKQ-VMOZUDSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate
• IUPAC Traditional name: methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate
• Synonyms: methyl 4-(tetrahydro-2H-pyran-2-yloxy)adamantane-2-carboxylate

Database IDs

• MDL Number: MFCD00167880
• PubChem SID: 162070663
• PubChem CID: 44118967

CALCULATED PROPERTIES

• Polarizability: 31.297148 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.569558
• LogD (pH = 7.4): 2.569558
• Log P: 2.569558
• Molar Refractivity: 77.5052 cm^3