1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C46H67NO6Si2 — CID 134939418

IUPAC1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C46H67NO6Si2/c1-13-37(26-23-33-51-55(45(8,9)10,39-27-19-15-20-28-39)40-29-21-16-22-30-40)46(41(48)53-54(11,12)44(5,6)7)32-31-38(47(46)42(49)52-43(2,3)4)35-50-34-36-24-17-14-18-25-36/h13-22,24-25,27-30,37-38H,1,23,26,31-35H2,2-12H3/t37-,38-,46-/m0/s1
InChIKeyHBEALRNRUWBQAZ-CHJMVYJFSA-N
MW786.22 g/mol
LogP10.05
Rot. Bonds15

About 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 134939418) has the molecular formula C46H67NO6Si2 and a molecular weight of 786.22 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID134939418
Molecular FormulaC46H67NO6Si2
Molecular Weight786.22 g/mol
Exact Mass785.45
IUPAC Name1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESC=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C46H67NO6Si2/c1-13-37(26-23-33-51-55(45(8,9)10,39-27-19-15-20-28-39)40-29-21-16-22-30-40)46(41(48)53-54(11,12)44(5,6)7)32-31-38(47(46)42(49)52-43(2,3)4)35-50-34-36-24-17-14-18-25-36/h13-22,24-25,27-30,37-38H,1,23,26,31-35H2,2-12H3/t37-,38-,46-/m0/s1
InChIKeyHBEALRNRUWBQAZ-CHJMVYJFSA-N
XLogP10.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.22
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

(2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 11700328
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
CID 142989267
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
2-O-benzyl 1-O-methyl (2R,5R)-2-[(1S,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11227258
tert-butyl-diphenyl-[(3R)-6-phenylmethoxyhex-1-en-3-yl]oxysilane
CID 134833176
tert-butyl (2S,5S,6S)-6-[(E,3S)-3-hydroxynon-1-enyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 11443411
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
CID 118366748

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 134939418) is 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is C=C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H](COCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is HBEALRNRUWBQAZ-CHJMVYJFSA-N. The full InChI is InChI=1S/C46H67NO6Si2/c1-13-37(26-23-33-51-55(45(8,9)10,39-27-19-15-20-28-39)40-29-21-16-22-30-40)46(41(48)53-54(11,12)44(5,6)7)32-31-38(47(46)42(49)52-43(2,3)4)35-50-34-36-24-17-14-18-25-36/h13-22,24-25,27-30,37-38H,1,23,26,31-35H2,2-12H3/t37-,38-,46-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 786.22 g/mol, XLogP of 10.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[tert-butyl(dimethyl)silyl] (2S,5S)-2-[(3R)-6-[tert-butyl(diphenyl)silyl]oxyhex-1-en-3-yl]-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134939418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).