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

C42H63ClFNO11 — CID 101234797

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)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]2c2c(F)cccc2Cl)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C42H63ClFNO11/c1-39(2,3)35(48)54-31-29(24-52-38(51)42(10,11)20-14-12-13-15-22-46)53-34(33(56-37(50)41(7,8)9)32(31)55-36(49)40(4,5)6)45-21-19-25(47)23-28(45)30-26(43)17-16-18-27(30)44/h16-18,28-29,31-34,46H,12-15,19-24H2,1-11H3/t28-,29+,31-,32-,33+,34+/m0/s1
InChIKeyMQOXLFHXXAGWPU-WIEVSHRFSA-N
MW812.41 g/mol
LogP7.30
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 101234797) has the molecular formula C42H63ClFNO11 and a molecular weight of 812.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID101234797
Molecular FormulaC42H63ClFNO11
Molecular Weight812.41 g/mol
Exact Mass811.41
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)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]2c2c(F)cccc2Cl)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C42H63ClFNO11/c1-39(2,3)35(48)54-31-29(24-52-38(51)42(10,11)20-14-12-13-15-22-46)53-34(33(56-37(50)41(7,8)9)32(31)55-36(49)40(4,5)6)45-21-19-25(47)23-28(45)30-26(43)17-16-18-27(30)44/h16-18,28-29,31-34,46H,12-15,19-24H2,1-11H3/t28-,29+,31-,32-,33+,34+/m0/s1
InChIKeyMQOXLFHXXAGWPU-WIEVSHRFSA-N
XLogP7.30
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.41
LogP ≤ 57.30
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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (CID 101234797) is [(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)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]2c2c(F)cccc2Cl)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)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is MQOXLFHXXAGWPU-WIEVSHRFSA-N. The full InChI is InChI=1S/C42H63ClFNO11/c1-39(2,3)35(48)54-31-29(24-52-38(51)42(10,11)20-14-12-13-15-22-46)53-34(33(56-37(50)41(7,8)9)32(31)55-36(49)40(4,5)6)45-21-19-25(47)23-28(45)30-26(43)17-16-18-27(30)44/h16-18,28-29,31-34,46H,12-15,19-24H2,1-11H3/t28-,29+,31-,32-,33+,34+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-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)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 812.41 g/mol, XLogP of 7.30, 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)-6-[(2S)-2-(2-chloro-6-fluorophenyl)-4-oxopiperidin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 101234797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).