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

C18H31NO6 — CID 54710257

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

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

1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 54710257) 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 (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID54710257
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)[C@@H]1CCCCCCO
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-11-10-14(21)15(16(22)24-4)13(19)9-7-5-6-8-12-20/h13,20-21H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyXPUXQDKNYQFEQT-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'}

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

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Related Compounds

3-Hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic acid 8-tert-butyl ester 2-methyl ester
CID 58017291
2-Methoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylic acid
CID 67878090
Dimethyl 3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 70942700
1-O-tert-butyl 5-O-methyl (2S,3S)-3-butyl-4-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 130182340
(rac.)-(1R*,5S*)-3-Hydroxy-8-aza-bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic Acid 8-tert-butyl Ester 2-methyl Ester
CID 131728965
3-Hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 141206884
7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-2,3,7-tricarboxylate
CID 10733798
Tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
CID 10860289
Tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)piperidine-1-carboxylate
CID 10903846
Tert-butyl 2-(2-ethoxycarbonylcyclohexen-1-yl)azepane-1-carboxylate
CID 10991749
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11124733
Ethyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexene-1-carboxylate
CID 11130266

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 54710257) is 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(O)CCN(C(=O)OC(C)(C)C)[C@@H]1CCCCCCO.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is XPUXQDKNYQFEQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-11-10-14(21)15(16(22)24-4)13(19)9-7-5-6-8-12-20/h13,20-21H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(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 (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 54710257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).