[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C41H62ClNO10 — CID 76764131

IUPAC[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)N1[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[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/C41H62ClNO10/c1-14-15-16-26-21-27(44)22-28(24-17-19-25(42)20-18-24)43(26)33-32(53-37(48)41(11,12)13)31(52-36(47)40(8,9)10)30(51-35(46)39(5,6)7)29(50-33)23-49-34(45)38(2,3)4/h17-20,26,28-33H,14-16,21-23H2,1-13H3/t26-,28+,29+,30+,31+,32+,33-/m1/s1
InChIKeyHDLSRDDXNFUUPL-VRVATAAHSA-N
MW764.40 g/mol
LogP7.79
Rot. Bonds10

About [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 76764131) has the molecular formula C41H62ClNO10 and a molecular weight of 764.40 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID76764131
Molecular FormulaC41H62ClNO10
Molecular Weight764.40 g/mol
Exact Mass763.41
IUPAC Name[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCC[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)N1[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[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/C41H62ClNO10/c1-14-15-16-26-21-27(44)22-28(24-17-19-25(42)20-18-24)43(26)33-32(53-37(48)41(11,12)13)31(52-36(47)40(8,9)10)30(51-35(46)39(5,6)7)29(50-33)23-49-34(45)38(2,3)4/h17-20,26,28-33H,14-16,21-23H2,1-13H3/t26-,28+,29+,30+,31+,32+,33-/m1/s1
InChIKeyHDLSRDDXNFUUPL-VRVATAAHSA-N
XLogP7.79
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.40
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 76764131) is [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCCC[C@@H]1CC(=O)C[C@@H](c2ccc(Cl)cc2)N1[C@@H]1O[C@@H](COC(=O)C(C)(C)C)[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 [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HDLSRDDXNFUUPL-VRVATAAHSA-N. The full InChI is InChI=1S/C41H62ClNO10/c1-14-15-16-26-21-27(44)22-28(24-17-19-25(42)20-18-24)43(26)33-32(53-37(48)41(11,12)13)31(52-36(47)40(8,9)10)30(51-35(46)39(5,6)7)29(50-33)23-49-34(45)38(2,3)4/h17-20,26,28-33H,14-16,21-23H2,1-13H3/t26-,28+,29+,30+,31+,32+,33-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 764.40 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-6-[(2R,6S)-2-butyl-6-(4-chlorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 76764131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).