4-(acetyloxy)-1-benzamido-6-thiabicyclo[3.2.1]octan-8-yl acetate

• ChemBase ID: 210735
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: C12(C(C(SC1)C(OC(=O)C)CC2)OC(=O)C)NC(=O)c1ccccc1
• Canonical SMILES: CC(=O)OC1C2SCC1(CCC2OC(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H21NO5S/c1-11(20)23-14-8-9-18(10-25-15(14)16(18)24-12(2)21)19-17(22)13-6-4-3-5-7-13/h3-7,14-16H,8-10H2,1-2H3,(H,19,22)
• InChIKey: FDCYHZVWHZRHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-1-benzamido-6-thiabicyclo[3.2.1]octan-8-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)-1-benzamido-6-thiabicyclo[3.2.1]octan-8-yl acetate

Database IDs

• PubChem SID: 164266645
• PubChem CID: 2832893

CALCULATED PROPERTIES

• Acid pKa: 15.147122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3392259
• LogD (pH = 7.4): 1.3392272
• Log P: 1.3392272
• Molar Refractivity: 92.4196 cm^3
• Polarizability: 36.61483 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds