benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate

C32H57NO8Si2 — CID 164682220

IUPACbenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H57NO8Si2/c1-30(2,3)28(36)38-21-24(34)25-26(35)27(41-43(12,13)32(7,8)9)23(20-40-42(10,11)31(4,5)6)33(25)29(37)39-19-22-17-15-14-16-18-22/h14-18,23-27,34-35H,19-21H2,1-13H3/t23-,24-,25-,26-,27-/m1/s1
InChIKeyYZZMTKOBXOMCNT-RFNQJFSXSA-N
MW639.98 g/mol
LogP6.10
Rot. Bonds10

About benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 164682220) has the molecular formula C32H57NO8Si2 and a molecular weight of 639.98 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID164682220
Molecular FormulaC32H57NO8Si2
Molecular Weight639.98 g/mol
Exact Mass639.36
IUPAC Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H57NO8Si2/c1-30(2,3)28(36)38-21-24(34)25-26(35)27(41-43(12,13)32(7,8)9)23(20-40-42(10,11)31(4,5)6)33(25)29(37)39-19-22-17-15-14-16-18-22/h14-18,23-27,34-35H,19-21H2,1-13H3/t23-,24-,25-,26-,27-/m1/s1
InChIKeyYZZMTKOBXOMCNT-RFNQJFSXSA-N
XLogP6.10
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.98
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 164682220) is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)C(=O)OC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YZZMTKOBXOMCNT-RFNQJFSXSA-N. The full InChI is InChI=1S/C32H57NO8Si2/c1-30(2,3)28(36)38-21-24(34)25-26(35)27(41-43(12,13)32(7,8)9)23(20-40-42(10,11)31(4,5)6)33(25)29(37)39-19-22-17-15-14-16-18-22/h14-18,23-27,34-35H,19-21H2,1-13H3/t23-,24-,25-,26-,27-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 639.98 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-(2,2-dimethylpropanoyloxy)-1-hydroxyethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 164682220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).