methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate

C29H39NO4Si — CID 11038330

IUPACmethyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2[C@H](C)CC(=O)C[C@@H]21
InChIInChI=1S/C29H39NO4Si/c1-21-18-23(31)19-27-26(21)17-16-22(30(27)28(32)33-5)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21-22,26-27H,16-20H2,1-5H3/t21-,22+,26-,27+/m1/s1
InChIKeyFDKKSQQABCLWHP-IMIIGWPFSA-N
MW493.72 g/mol
LogP4.78
Rot. Bonds5

About methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate

methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 11038330) has the molecular formula C29H39NO4Si and a molecular weight of 493.72 g/mol. Its IUPAC name is methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
PubChem CID11038330
Molecular FormulaC29H39NO4Si
Molecular Weight493.72 g/mol
Exact Mass493.26
IUPAC Namemethyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
SMILESCOC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2[C@H](C)CC(=O)C[C@@H]21
InChIInChI=1S/C29H39NO4Si/c1-21-18-23(31)19-27-26(21)17-16-22(30(27)28(32)33-5)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21-22,26-27H,16-20H2,1-5H3/t21-,22+,26-,27+/m1/s1
InChIKeyFDKKSQQABCLWHP-IMIIGWPFSA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.72
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
CID 11591931
tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138406
tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-6-oxopiperidine-1-carboxylate
CID 101157567
tert-butyl (2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-6-oxopiperidine-1-carboxylate
CID 101157568
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-oxopiperidine-1-carboxylate
CID 163246004
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-oxopiperidine-1-carboxylic acid
CID 174166352
methyl (4aS,5R,8aR)-5-[[dimethyl(phenyl)silyl]methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 10383868
methyl (2S,4aR,5S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 10896309
methyl (2S,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(2-oxopropyl)piperidine-1-carboxylate
CID 10918023
methyl (2S,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 10994811
methyl (2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-formyl-2-(2-oxopropyl)piperidine-1-carboxylate
CID 11027439
methyl (2S,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-2,3,4,4a,8,8a-hexahydroquinoline-1-carboxylate
CID 11059862

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (CID 11038330) is methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate is COC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@H]2[C@H](C)CC(=O)C[C@@H]21.
What is the InChIKey of methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is FDKKSQQABCLWHP-IMIIGWPFSA-N. The full InChI is InChI=1S/C29H39NO4Si/c1-21-18-23(31)19-27-26(21)17-16-22(30(27)28(32)33-5)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21-22,26-27H,16-20H2,1-5H3/t21-,22+,26-,27+/m1/s1.
What are the key properties of methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 493.72 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,5R,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 11038330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).