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

C34H49NO5Si — CID 25138406

IUPACtert-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
SMILESCOC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C34H49NO5Si/c1-24-30(40-41(34(5,6)7,26-17-11-9-12-18-26)27-19-13-10-14-20-27)23-28-25(22-31(36)38-8)16-15-21-29(28)35(24)32(37)39-33(2,3)4/h9-14,17-20,24-25,28-30H,15-16,21-23H2,1-8H3/t24-,25-,28+,29-,30-/m0/s1
InChIKeyAPMBMIBNRQUZLE-LVDAESDLSA-N
MW579.85 g/mol
LogP6.31
Rot. Bonds6

About 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

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 (PubChem CID 25138406) has the molecular formula C34H49NO5Si and a molecular weight of 579.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25138406
Molecular FormulaC34H49NO5Si
Molecular Weight579.85 g/mol
Exact Mass579.34
IUPAC Nametert-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
SMILESCOC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C34H49NO5Si/c1-24-30(40-41(34(5,6)7,26-17-11-9-12-18-26)27-19-13-10-14-20-27)23-28-25(22-31(36)38-8)16-15-21-29(28)35(24)32(37)39-33(2,3)4/h9-14,17-20,24-25,28-30H,15-16,21-23H2,1-8H3/t24-,25-,28+,29-,30-/m0/s1
InChIKeyAPMBMIBNRQUZLE-LVDAESDLSA-N
XLogP6.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.85
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@@H]1CCC[C@H]2[C@@H]1C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is APMBMIBNRQUZLE-LVDAESDLSA-N. The full InChI is InChI=1S/C34H49NO5Si/c1-24-30(40-41(34(5,6)7,26-17-11-9-12-18-26)27-19-13-10-14-20-27)23-28-25(22-31(36)38-8)16-15-21-29(28)35(24)32(37)39-33(2,3)4/h9-14,17-20,24-25,28-30H,15-16,21-23H2,1-8H3/t24-,25-,28+,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.85 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25138406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).