tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate

C46H61NO11SSi — CID 11239926

IUPACtert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOCOc1c([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2[C@H](OS(C)(=O)=O)[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(OC)c(C)c1OC
InChIInChI=1S/C46H61NO11SSi/c1-32-38(52-9)27-36(42(41(32)53-10)55-31-51-8)37(30-56-60(46(5,6)7,34-23-17-13-18-24-34)35-25-19-14-20-26-35)40-43(58-59(11,49)50)39(54-29-33-21-15-12-16-22-33)28-47(40)44(48)57-45(2,3)4/h12-27,37,39-40,43H,28-31H2,1-11H3/t37-,39-,40+,43-/m1/s1
InChIKeyJKXYWUKFYQKNAJ-MBLAUFDZSA-N
MW864.14 g/mol
LogP7.20
Rot. Bonds17

About tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 11239926) has the molecular formula C46H61NO11SSi and a molecular weight of 864.14 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID11239926
Molecular FormulaC46H61NO11SSi
Molecular Weight864.14 g/mol
Exact Mass863.37
IUPAC Nametert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOCOc1c([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2[C@H](OS(C)(=O)=O)[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(OC)c(C)c1OC
InChIInChI=1S/C46H61NO11SSi/c1-32-38(52-9)27-36(42(41(32)53-10)55-31-51-8)37(30-56-60(46(5,6)7,34-23-17-13-18-24-34)35-25-19-14-20-26-35)40-43(58-59(11,49)50)39(54-29-33-21-15-12-16-22-33)28-47(40)44(48)57-45(2,3)4/h12-27,37,39-40,43H,28-31H2,1-11H3/t37-,39-,40+,43-/m1/s1
InChIKeyJKXYWUKFYQKNAJ-MBLAUFDZSA-N
XLogP7.20
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.14
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,4R,5R)-3-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,5-dimethoxy-4-methyl-2-phenylmethoxyphenyl)ethyl]-4-(hydroxymethyl)-6-methylidene-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 11274380
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 140904839
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
(1R)-1-[5-[tert-butyl(diphenyl)silyl]oxy-2,3-dimethoxy-4-methylphenyl]-2-phenylmethoxyethanol
CID 58025120
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11329701
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tritylamino)propyl]amino]pyrrolidine-1,2-dicarboxylate
CID 10700849
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 86665966
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate (CID 11239926) is tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate is COCOc1c([C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2[C@H](OS(C)(=O)=O)[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(OC)c(C)c1OC.
What is the InChIKey of tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is JKXYWUKFYQKNAJ-MBLAUFDZSA-N. The full InChI is InChI=1S/C46H61NO11SSi/c1-32-38(52-9)27-36(42(41(32)53-10)55-31-51-8)37(30-56-60(46(5,6)7,34-23-17-13-18-24-34)35-25-19-14-20-26-35)40-43(58-59(11,49)50)39(54-29-33-21-15-12-16-22-33)28-47(40)44(48)57-45(2,3)4/h12-27,37,39-40,43H,28-31H2,1-11H3/t37-,39-,40+,43-/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 864.14 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[3,5-dimethoxy-2-(methoxymethoxy)-4-methylphenyl]ethyl]-3-methylsulfonyloxy-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11239926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).