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

C41H65NO5Si — CID 164667855

IUPACtert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCCC[C@H](CCCC[C@H]1CCC[C@@H]2[C@H]1C[C@@H](OCOC)[C@H](C)N2C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H65NO5Si/c1-10-20-33(47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35)23-18-17-21-32-22-19-28-37-36(32)29-38(45-30-44-9)31(2)42(37)39(43)46-40(3,4)5/h11-16,24-27,31-33,36-38H,10,17-23,28-30H2,1-9H3/t31-,32-,33+,36-,37+,38+/m0/s1
InChIKeyWRAWEMROBXFRHT-FEFWWZSSSA-N
MW680.06 g/mol
LogP9.10
Rot. Bonds14

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

tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 164667855) has the molecular formula C41H65NO5Si and a molecular weight of 680.06 g/mol. Its IUPAC name is tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID164667855
Molecular FormulaC41H65NO5Si
Molecular Weight680.06 g/mol
Exact Mass679.46
IUPAC Nametert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCCC[C@H](CCCC[C@H]1CCC[C@@H]2[C@H]1C[C@@H](OCOC)[C@H](C)N2C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H65NO5Si/c1-10-20-33(47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35)23-18-17-21-32-22-19-28-37-36(32)29-38(45-30-44-9)31(2)42(37)39(43)46-40(3,4)5/h11-16,24-27,31-33,36-38H,10,17-23,28-30H2,1-9H3/t31-,32-,33+,36-,37+,38+/m0/s1
InChIKeyWRAWEMROBXFRHT-FEFWWZSSSA-N
XLogP9.10
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.06
LogP ≤ 59.10
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

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,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
tert-butyl (2R,5S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxypiperidine-1-carboxylate
CID 145743904
methyl (2S,3S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 10649039
methyl (2R,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(methoxymethoxy)-2-methylpiperidine-1-carboxylate
CID 11060156
methyl (2R,3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[3-(methoxymethoxy)propyl]-3-methylpiperidine-1-carboxylate
CID 11203318
methyl (2S,3S,4aS,5S,8aR)-3-(methoxymethoxy)-2-methyl-5-[(E)-2-phenylethenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 11211021
methyl (2S,3R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethyl-6-[3-(oxan-2-yloxy)propyl]piperidine-1-carboxylate
CID 11376685
tert-butyl (4aS,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25227661
tert-butyl (4aS,5R,8aR)-5-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25227771
2-[(2R,3R,4aS,5R,8aR)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]acetic acid
CID 44478183

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 164667855) is tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CCC[C@H](CCCC[C@H]1CCC[C@@H]2[C@H]1C[C@@H](OCOC)[C@H](C)N2C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is WRAWEMROBXFRHT-FEFWWZSSSA-N. The full InChI is InChI=1S/C41H65NO5Si/c1-10-20-33(47-48(41(6,7)8,34-24-13-11-14-25-34)35-26-15-12-16-27-35)23-18-17-21-32-22-19-28-37-36(32)29-38(45-30-44-9)31(2)42(37)39(43)46-40(3,4)5/h11-16,24-27,31-33,36-38H,10,17-23,28-30H2,1-9H3/t31-,32-,33+,36-,37+,38+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 680.06 g/mol, XLogP of 9.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4aS,5S,8aR)-5-[(5R)-5-[tert-butyl(diphenyl)silyl]oxyoctyl]-3-(methoxymethoxy)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 164667855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).