1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C33H63NO5Si — CID 11124733

IUPAC1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCCCCCCCCCCCCCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H63NO5Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-29(30(35)37-8)28(39-40(9,10)33(5,6)7)25-26-34(27)31(36)38-32(2,3)4/h27H,11-26H2,1-10H3/t27-/m1/s1
InChIKeyQRWLOYPJQBNQQS-HHHXNRCGSA-N
MW581.96 g/mol
LogP9.93
Rot. Bonds17

About 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 11124733) has the molecular formula C33H63NO5Si and a molecular weight of 581.96 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID11124733
Molecular FormulaC33H63NO5Si
Molecular Weight581.96 g/mol
Exact Mass581.45
IUPAC Name1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCCCCCCCCCCCCCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H63NO5Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-29(30(35)37-8)28(39-40(9,10)33(5,6)7)25-26-34(27)31(36)38-32(2,3)4/h27H,11-26H2,1-10H3/t27-/m1/s1
InChIKeyQRWLOYPJQBNQQS-HHHXNRCGSA-N
XLogP9.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 134940191
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10719637
1-O-tert-butyl 5-O-methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11093086
1-O-tert-butyl 5-O-methyl (6R)-4-hydroxy-6-(6-hydroxyhexyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 54710257
1-O-tert-butyl 5-O-methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 100967058
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 100967060
1-O-tert-butyl 5-O-methyl 4-methoxy-2-octyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 101894849
8-O-tert-butyl 2-O-methyl (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 102381976

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 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) is 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCCCCCCCCCCCCCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is QRWLOYPJQBNQQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H63NO5Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-29(30(35)37-8)28(39-40(9,10)33(5,6)7)25-26-34(27)31(36)38-32(2,3)4/h27H,11-26H2,1-10H3/t27-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 581.96 g/mol, XLogP of 9.93, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentadecyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 11124733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).