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

C31H43NO8 — CID 102318062

IUPAC[(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]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=CC(=O)C[C@@H]2c2ccccc2)OC[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H43NO8/c1-29(2,3)26(34)38-22-18-37-25(32-16-15-20(33)17-21(32)19-13-11-10-12-14-19)24(40-28(36)31(7,8)9)23(22)39-27(35)30(4,5)6/h10-16,21-25H,17-18H2,1-9H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyJXZSBZWRIQTVLE-ZLOLNMDISA-N
MW557.68 g/mol
LogP4.75
Rot. Bonds5

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

[(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102318062) has the molecular formula C31H43NO8 and a molecular weight of 557.68 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102318062
Molecular FormulaC31H43NO8
Molecular Weight557.68 g/mol
Exact Mass557.30
IUPAC Name[(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]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=CC(=O)C[C@@H]2c2ccccc2)OC[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H43NO8/c1-29(2,3)26(34)38-22-18-37-25(32-16-15-20(33)17-21(32)19-13-11-10-12-14-19)24(40-28(36)31(7,8)9)23(22)39-27(35)30(4,5)6/h10-16,21-25H,17-18H2,1-9H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyJXZSBZWRIQTVLE-ZLOLNMDISA-N
XLogP4.75
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]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 [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (CID 102318062) is [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]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=CC(=O)C[C@@H]2c2ccccc2)OC[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is JXZSBZWRIQTVLE-ZLOLNMDISA-N. The full InChI is InChI=1S/C31H43NO8/c1-29(2,3)26(34)38-22-18-37-25(32-16-15-20(33)17-21(32)19-13-11-10-12-14-19)24(40-28(36)31(7,8)9)23(22)39-27(35)30(4,5)6/h10-16,21-25H,17-18H2,1-9H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
[(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 557.68 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2R)-4-oxo-2-phenyl-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102318062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).