[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate

C43H64F3NO11 — CID 101234796

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](N2CCC(=O)C[C@H]2c2ccc(C(F)(F)F)cc2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H64F3NO11/c1-39(2,3)35(50)56-31-30(25-54-38(53)42(10,11)21-14-12-13-15-23-48)55-34(33(58-37(52)41(7,8)9)32(31)57-36(51)40(4,5)6)47-22-20-28(49)24-29(47)26-16-18-27(19-17-26)43(44,45)46/h16-19,29-34,48H,12-15,20-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1
InChIKeyYZPJPIHXJNDHHK-LMEWNJKNSA-N
MW827.97 g/mol
LogP7.52
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 101234796) has the molecular formula C43H64F3NO11 and a molecular weight of 827.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID101234796
Molecular FormulaC43H64F3NO11
Molecular Weight827.97 g/mol
Exact Mass827.44
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](N2CCC(=O)C[C@H]2c2ccc(C(F)(F)F)cc2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H64F3NO11/c1-39(2,3)35(50)56-31-30(25-54-38(53)42(10,11)21-14-12-13-15-23-48)55-34(33(58-37(52)41(7,8)9)32(31)57-36(51)40(4,5)6)47-22-20-28(49)24-29(47)26-16-18-27(19-17-26)43(44,45)46/h16-19,29-34,48H,12-15,20-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1
InChIKeyYZPJPIHXJNDHHK-LMEWNJKNSA-N
XLogP7.52
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.97
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (CID 101234796) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is CC(C)(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](N2CCC(=O)C[C@H]2c2ccc(C(F)(F)F)cc2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is YZPJPIHXJNDHHK-LMEWNJKNSA-N. The full InChI is InChI=1S/C43H64F3NO11/c1-39(2,3)35(50)56-31-30(25-54-38(53)42(10,11)21-14-12-13-15-23-48)55-34(33(58-37(52)41(7,8)9)32(31)57-36(51)40(4,5)6)47-22-20-28(49)24-29(47)26-16-18-27(19-17-26)43(44,45)46/h16-19,29-34,48H,12-15,20-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 827.97 g/mol, XLogP of 7.52, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-4-oxo-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 101234796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).