1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C18H31NO6 — CID 54677868

IUPAC1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H](CCCCCCO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13,20-21H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyWDRXBHPWWWVKRL-CYBMUJFWSA-N
MW357.45 g/mol
LogP2.92
Rot. Bonds7

About 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 54677868) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID54677868
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H](CCCCCCO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13,20-21H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyWDRXBHPWWWVKRL-CYBMUJFWSA-N
XLogP2.92
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 54677868) is 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(O)C[C@@H](CCCCCCO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is WDRXBHPWWWVKRL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13,20-21H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2R)-4-hydroxy-2-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 54677868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).