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

C32H44ClNO8 — CID 102251600

IUPAC[(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1C(=O)C=CN([C@H]2OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H44ClNO8/c1-18-21(35)15-16-34(23(18)19-11-13-20(33)14-12-19)26-25(42-29(38)32(8,9)10)24(41-28(37)31(5,6)7)22(17-39-26)40-27(36)30(2,3)4/h11-16,18,22-26H,17H2,1-10H3/t18-,22-,23-,24-,25+,26+/m1/s1
InChIKeyMTTHGEOZWVOSRW-WMFMFOHXSA-N
MW606.16 g/mol
LogP5.65
Rot. Bonds5

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

[(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102251600) has the molecular formula C32H44ClNO8 and a molecular weight of 606.16 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102251600
Molecular FormulaC32H44ClNO8
Molecular Weight606.16 g/mol
Exact Mass605.28
IUPAC Name[(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1C(=O)C=CN([C@H]2OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H44ClNO8/c1-18-21(35)15-16-34(23(18)19-11-13-20(33)14-12-19)26-25(42-29(38)32(8,9)10)24(41-28(37)31(5,6)7)22(17-39-26)40-27(36)30(2,3)4/h11-16,18,22-26H,17H2,1-10H3/t18-,22-,23-,24-,25+,26+/m1/s1
InChIKeyMTTHGEOZWVOSRW-WMFMFOHXSA-N
XLogP5.65
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.16
LogP ≤ 55.65
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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate 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 [(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 102251600) is [(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is C[C@@H]1C(=O)C=CN([C@H]2OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is MTTHGEOZWVOSRW-WMFMFOHXSA-N. The full InChI is InChI=1S/C32H44ClNO8/c1-18-21(35)15-16-34(23(18)19-11-13-20(33)14-12-19)26-25(42-29(38)32(8,9)10)24(41-28(37)31(5,6)7)22(17-39-26)40-27(36)30(2,3)4/h11-16,18,22-26H,17H2,1-10H3/t18-,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-6-[(2R,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 606.16 g/mol, XLogP of 5.65, 5 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,3S)-2-(4-chlorophenyl)-3-methyl-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102251600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).