[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

C37H46ClNO8 — CID 102251605

IUPAC[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(c3ccccc3)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H46ClNO8/c1-35(2,3)32(41)45-28-21-44-31(30(47-34(43)37(7,8)9)29(28)46-33(42)36(4,5)6)39-20-25(22-13-11-10-12-14-22)27(40)19-26(39)23-15-17-24(38)18-16-23/h10-18,20,26,28-31H,19,21H2,1-9H3/t26-,28-,29-,30+,31+/m1/s1
InChIKeyQJSYHOUDAKFITE-NJZWRIFFSA-N
MW668.23 g/mol
LogP6.93
Rot. Bonds6

About [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102251605) has the molecular formula C37H46ClNO8 and a molecular weight of 668.23 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102251605
Molecular FormulaC37H46ClNO8
Molecular Weight668.23 g/mol
Exact Mass667.29
IUPAC Name[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(c3ccccc3)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C37H46ClNO8/c1-35(2,3)32(41)45-28-21-44-31(30(47-34(43)37(7,8)9)29(28)46-33(42)36(4,5)6)39-20-25(22-13-11-10-12-14-22)27(40)19-26(39)23-15-17-24(38)18-16-23/h10-18,20,26,28-31H,19,21H2,1-9H3/t26-,28-,29-,30+,31+/m1/s1
InChIKeyQJSYHOUDAKFITE-NJZWRIFFSA-N
XLogP6.93
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.23
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 102251605) is [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(c3ccccc3)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is QJSYHOUDAKFITE-NJZWRIFFSA-N. The full InChI is InChI=1S/C37H46ClNO8/c1-35(2,3)32(41)45-28-21-44-31(30(47-34(43)37(7,8)9)29(28)46-33(42)36(4,5)6)39-20-25(22-13-11-10-12-14-22)27(40)19-26(39)23-15-17-24(38)18-16-23/h10-18,20,26,28-31H,19,21H2,1-9H3/t26-,28-,29-,30+,31+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 668.23 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-4-oxo-5-phenyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102251605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).