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

C34H46ClNO8 — CID 640156

IUPAC[(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCC1=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](c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C34H46ClNO8/c1-11-12-21-18-36(23(17-24(21)37)20-13-15-22(35)16-14-20)28-27(44-31(40)34(8,9)10)26(43-30(39)33(5,6)7)25(19-41-28)42-29(38)32(2,3)4/h11,13-16,18,23,25-28H,1,12,17,19H2,2-10H3/t23-,25+,26-,27-,28+/m0/s1
InChIKeyYEILFAPRJIDCNB-ZQXYJURASA-N
MW632.19 g/mol
LogP6.35
Rot. Bonds7

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

[(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 640156) has the molecular formula C34H46ClNO8 and a molecular weight of 632.19 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID640156
Molecular FormulaC34H46ClNO8
Molecular Weight632.19 g/mol
Exact Mass631.29
IUPAC Name[(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESC=CCC1=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](c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C34H46ClNO8/c1-11-12-21-18-36(23(17-24(21)37)20-13-15-22(35)16-14-20)28-27(44-31(40)34(8,9)10)26(43-30(39)33(5,6)7)25(19-41-28)42-29(38)32(2,3)4/h11,13-16,18,23,25-28H,1,12,17,19H2,2-10H3/t23-,25+,26-,27-,28+/m0/s1
InChIKeyYEILFAPRJIDCNB-ZQXYJURASA-N
XLogP6.35
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.19
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-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,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 640156) is [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is C=CCC1=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](c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is YEILFAPRJIDCNB-ZQXYJURASA-N. The full InChI is InChI=1S/C34H46ClNO8/c1-11-12-21-18-36(23(17-24(21)37)20-13-15-22(35)16-14-20)28-27(44-31(40)34(8,9)10)26(43-30(39)33(5,6)7)25(19-41-28)42-29(38)32(2,3)4/h11,13-16,18,23,25-28H,1,12,17,19H2,2-10H3/t23-,25+,26-,27-,28+/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 632.19 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-6-[(2S)-2-(4-chlorophenyl)-4-oxo-5-prop-2-enyl-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 640156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).