2-(piperidin-1-yl)ethyl 4-{[(3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate

• ChemBase ID: 183842
• Molecular Formular: C28H37NO12
• Molecular Mass: 579.59288
• Monoisotopic Mass: 579.23157563
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1ccc(C(=O)OCCN2CCCCC2)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2ccc(cc2)C(=O)OCCN2CCCCC2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H37NO12/c1-17(30)36-16-23-24(37-18(2)31)25(38-19(3)32)26(39-20(4)33)28(41-23)40-22-10-8-21(9-11-22)27(34)35-15-14-29-12-6-5-7-13-29/h8-11,23-26,28H,5-7,12-16H2,1-4H3/t23-,24-,25+,26-,28?/m1/s1
• InChIKey: BDUNELQYTLRTRJ-VBGSWAKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)ethyl 4-{[(3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate
• IUPAC Traditional name: 2-(piperidin-1-yl)ethyl 4-{[(3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate

Database IDs

• PubChem SID: 164239752
• PubChem CID: 16395809

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.5693138
• LogD (pH = 7.4): 1.2045039
• Log P: 2.0386016
• Molar Refractivity: 138.9757 cm^3
• Polarizability: 56.3004 Å^3
• Polar Surface Area: 153.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds