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

C43H62N2O11 — CID 11320284

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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](N2C=CC(=O)C[C@H]2c2ccc(C#N)cc2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H62N2O11/c1-40(2,3)36(48)54-32-31(26-52-39(51)43(10,11)21-14-12-13-15-23-46)53-35(34(56-38(50)42(7,8)9)33(32)55-37(49)41(4,5)6)45-22-20-29(47)24-30(45)28-18-16-27(25-44)17-19-28/h16-20,22,30-35,46H,12-15,21,23-24,26H2,1-11H3/t30-,31+,32-,33-,34+,35+/m0/s1
InChIKeyJWIRKVFMTCVVGS-CFEZIHOPSA-N
MW782.97 g/mol
LogP6.50
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (PubChem CID 11320284) has the molecular formula C43H62N2O11 and a molecular weight of 782.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate
PubChem CID11320284
Molecular FormulaC43H62N2O11
Molecular Weight782.97 g/mol
Exact Mass782.44
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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](N2C=CC(=O)C[C@H]2c2ccc(C#N)cc2)O[C@H](COC(=O)C(C)(C)CCCCCCO)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H62N2O11/c1-40(2,3)36(48)54-32-31(26-52-39(51)43(10,11)21-14-12-13-15-23-46)53-35(34(56-38(50)42(7,8)9)33(32)55-37(49)41(4,5)6)45-22-20-29(47)24-30(45)28-18-16-27(25-44)17-19-28/h16-20,22,30-35,46H,12-15,21,23-24,26H2,1-11H3/t30-,31+,32-,33-,34+,35+/m0/s1
InChIKeyJWIRKVFMTCVVGS-CFEZIHOPSA-N
XLogP6.50
TPSA178.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate (CID 11320284) is [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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](N2C=CC(=O)C[C@H]2c2ccc(C#N)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)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate?
The InChIKey is JWIRKVFMTCVVGS-CFEZIHOPSA-N. The full InChI is InChI=1S/C43H62N2O11/c1-40(2,3)36(48)54-32-31(26-52-39(51)43(10,11)21-14-12-13-15-23-46)53-35(34(56-38(50)42(7,8)9)33(32)55-37(49)41(4,5)6)45-22-20-29(47)24-30(45)28-18-16-27(25-44)17-19-28/h16-20,22,30-35,46H,12-15,21,23-24,26H2,1-11H3/t30-,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-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-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate has a molecular weight of 782.97 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S)-2-(4-cyanophenyl)-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 8-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 11320284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).