tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C41H63NO5Si — CID 25138418

IUPACtert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCCC[C@@H](C/C=C/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)OCOC
InChIInChI=1S/C41H63NO5Si/c1-10-20-33(45-30-44-9)23-18-17-21-32-22-19-28-37-36(32)29-38(31(2)42(37)39(43)46-40(3,4)5)47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35/h11-18,24-27,31-33,36-38H,10,19-23,28-30H2,1-9H3/b18-17+/t31-,32+,33-,36+,37-,38-/m0/s1
InChIKeyCNRMZFATUUISAT-VKBYGLOQSA-N
MW678.04 g/mol
LogP8.87
Rot. Bonds13

About tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 25138418) has the molecular formula C41H63NO5Si and a molecular weight of 678.04 g/mol. Its IUPAC name is tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID25138418
Molecular FormulaC41H63NO5Si
Molecular Weight678.04 g/mol
Exact Mass677.45
IUPAC Nametert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCCC[C@@H](C/C=C/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)OCOC
InChIInChI=1S/C41H63NO5Si/c1-10-20-33(45-30-44-9)23-18-17-21-32-22-19-28-37-36(32)29-38(31(2)42(37)39(43)46-40(3,4)5)47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35/h11-18,24-27,31-33,36-38H,10,19-23,28-30H2,1-9H3/b18-17+/t31-,32+,33-,36+,37-,38-/m0/s1
InChIKeyCNRMZFATUUISAT-VKBYGLOQSA-N
XLogP8.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.04
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3R,4aS,5S,8aR)-5-(hydroxymethyl)-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 164667854
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidine-1-carboxylate
CID 131747989
tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138405
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
benzyl (2R,3S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(3S)-3-hydroxy-6-(methoxymethoxy)hexyl]-6-methylpiperidine-1-carboxylate
CID 11422459
tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 171498404
1-O-tert-butyl 2-O-methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 143106522
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 25138418) is tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CCC[C@@H](C/C=C/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)OCOC.
What is the InChIKey of tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is CNRMZFATUUISAT-VKBYGLOQSA-N. The full InChI is InChI=1S/C41H63NO5Si/c1-10-20-33(45-30-44-9)23-18-17-21-32-22-19-28-37-36(32)29-38(31(2)42(37)39(43)46-40(3,4)5)47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35/h11-18,24-27,31-33,36-38H,10,19-23,28-30H2,1-9H3/b18-17+/t31-,32+,33-,36+,37-,38-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4aR,5S,8aS)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 678.04 g/mol, XLogP of 8.87, 13 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-[(E,5S)-5-(methoxymethoxy)oct-2-enyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 25138418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).