[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate

C42H64FNO11 — CID 12038492

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-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]2c2cccc(F)c2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C42H64FNO11/c1-39(2,3)35(47)53-31-30(25-51-38(50)42(10,11)20-14-12-13-15-22-45)52-34(44-21-19-28(46)24-29(44)26-17-16-18-27(43)23-26)33(55-37(49)41(7,8)9)32(31)54-36(48)40(4,5)6/h16-18,23,29-34,45H,12-15,19-22,24-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1
InChIKeyRBZXZLZJMVYRDT-LMEWNJKNSA-N
MW777.97 g/mol
LogP6.64
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 12038492) has the molecular formula C42H64FNO11 and a molecular weight of 777.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID12038492
Molecular FormulaC42H64FNO11
Molecular Weight777.97 g/mol
Exact Mass777.45
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-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]2c2cccc(F)c2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C42H64FNO11/c1-39(2,3)35(47)53-31-30(25-51-38(50)42(10,11)20-14-12-13-15-22-45)52-34(44-21-19-28(46)24-29(44)26-17-16-18-27(43)23-26)33(55-37(49)41(7,8)9)32(31)54-36(48)40(4,5)6/h16-18,23,29-34,45H,12-15,19-22,24-25H2,1-11H3/t29-,30+,31-,32-,33+,34+/m0/s1
InChIKeyRBZXZLZJMVYRDT-LMEWNJKNSA-N
XLogP6.64
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 56.64
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)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (CID 12038492) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2S)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-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]2c2cccc(F)c2)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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is RBZXZLZJMVYRDT-LMEWNJKNSA-N. The full InChI is InChI=1S/C42H64FNO11/c1-39(2,3)35(47)53-31-30(25-51-38(50)42(10,11)20-14-12-13-15-22-45)52-34(44-21-19-28(46)24-29(44)26-17-16-18-27(43)23-26)33(55-37(49)41(7,8)9)32(31)54-36(48)40(4,5)6/h16-18,23,29-34,45H,12-15,19-22,24-25H2,1-11H3/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)-2-(3-fluorophenyl)-4-oxopiperidin-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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 777.97 g/mol, XLogP of 6.64, 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)-2-(3-fluorophenyl)-4-oxopiperidin-1-yl]oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 12038492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).