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

C47H72F3NO11 — CID 11216751

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCCCC[C@H]1CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)N1[C@@H]1O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C47H72F3NO11/c1-13-14-19-31-26-32(53)27-33(29-20-22-30(23-21-29)47(48,49)50)51(31)38-37(62-41(56)45(8,9)10)36(61-40(55)44(5,6)7)35(60-39(54)43(2,3)4)34(59-38)28-58-42(57)46(11,12)24-17-15-16-18-25-52/h20-23,31,33-38,52H,13-19,24-28H2,1-12H3/t31-,33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyPEMSZWBPLXWFPX-BSAMWKAYSA-N
MW884.08 g/mol
LogP9.08
Rot. Bonds17

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

[(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 11216751) has the molecular formula C47H72F3NO11 and a molecular weight of 884.08 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID11216751
Molecular FormulaC47H72F3NO11
Molecular Weight884.08 g/mol
Exact Mass883.51
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
SMILESCCCC[C@H]1CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)N1[C@@H]1O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C47H72F3NO11/c1-13-14-19-31-26-32(53)27-33(29-20-22-30(23-21-29)47(48,49)50)51(31)38-37(62-41(56)45(8,9)10)36(61-40(55)44(5,6)7)35(60-39(54)43(2,3)4)34(59-38)28-58-42(57)46(11,12)24-17-15-16-18-25-52/h20-23,31,33-38,52H,13-19,24-28H2,1-12H3/t31-,33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyPEMSZWBPLXWFPX-BSAMWKAYSA-N
XLogP9.08
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.08
LogP ≤ 59.08
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)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)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)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (CID 11216751) is [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is CCCC[C@H]1CC(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)N1[C@@H]1O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is PEMSZWBPLXWFPX-BSAMWKAYSA-N. The full InChI is InChI=1S/C47H72F3NO11/c1-13-14-19-31-26-32(53)27-33(29-20-22-30(23-21-29)47(48,49)50)51(31)38-37(62-41(56)45(8,9)10)36(61-40(55)44(5,6)7)35(60-39(54)43(2,3)4)34(59-38)28-58-42(57)46(11,12)24-17-15-16-18-25-52/h20-23,31,33-38,52H,13-19,24-28H2,1-12H3/t31-,33-,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
[(2R,3S,4S,5R,6R)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 884.08 g/mol, XLogP of 9.08, 17 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)-6-[(2S,6S)-2-butyl-4-oxo-6-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 11216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).