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

C29H39NO4Si — CID 101195545

IUPACmethyl (2R,4aS,5R,8aR)-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-PDMAMLTQSA-N
MW493.72 g/mol
LogP4.78
Rot. Bonds5

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

methyl (2R,4aS,5R,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 101195545) has the molecular formula C29H39NO4Si and a molecular weight of 493.72 g/mol. Its IUPAC name is methyl (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
PubChem CID101195545
Molecular FormulaC29H39NO4Si
Molecular Weight493.72 g/mol
Exact Mass493.26
IUPAC Namemethyl (2R,4aS,5R,8aR)-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-PDMAMLTQSA-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 (2R,4aS,5R,8aR)-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (CID 101195545) is methyl (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-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-PDMAMLTQSA-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 (2R,4aS,5R,8aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-7-oxo-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
methyl (2R,4aS,5R,8aR)-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 (2R,4aS,5R,8aR)-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 101195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).