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

C27H43NO8 — CID 102251597

IUPAC[(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H43NO8/c1-11-16-14-17(29)12-13-28(16)21-20(36-24(32)27(8,9)10)19(35-23(31)26(5,6)7)18(15-33-21)34-22(30)25(2,3)4/h12-13,16,18-21H,11,14-15H2,1-10H3/t16-,18+,19+,20-,21-/m0/s1
InChIKeyONCIKNDOFRHNLU-MYGYKHERSA-N
MW509.64 g/mol
LogP3.78
Rot. Bonds5

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

[(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102251597) has the molecular formula C27H43NO8 and a molecular weight of 509.64 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102251597
Molecular FormulaC27H43NO8
Molecular Weight509.64 g/mol
Exact Mass509.30
IUPAC Name[(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H43NO8/c1-11-16-14-17(29)12-13-28(16)21-20(36-24(32)27(8,9)10)19(35-23(31)26(5,6)7)18(15-33-21)34-22(30)25(2,3)4/h12-13,16,18-21H,11,14-15H2,1-10H3/t16-,18+,19+,20-,21-/m0/s1
InChIKeyONCIKNDOFRHNLU-MYGYKHERSA-N
XLogP3.78
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate (CID 102251597) is [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is CC[C@H]1CC(=O)C=CN1[C@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ONCIKNDOFRHNLU-MYGYKHERSA-N. The full InChI is InChI=1S/C27H43NO8/c1-11-16-14-17(29)12-13-28(16)21-20(36-24(32)27(8,9)10)19(35-23(31)26(5,6)7)18(15-33-21)34-22(30)25(2,3)4/h12-13,16,18-21H,11,14-15H2,1-10H3/t16-,18+,19+,20-,21-/m0/s1.
What are the key properties of [(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 509.64 g/mol, XLogP of 3.78, 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)-4,5-bis(2,2-dimethylpropanoyloxy)-6-[(2S)-2-ethyl-4-oxo-2,3-dihydropyridin-1-yl]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102251597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).