benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate

C33H59NO9Si2 — CID 164682216

IUPACbenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H](O)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[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/C33H59NO9Si2/c1-14-26(35)29(40-22-37-8)27-30(41-23-38-9)28(43-45(12,13)33(5,6)7)25(21-42-44(10,11)32(2,3)4)34(27)31(36)39-20-24-18-16-15-17-19-24/h14-19,25-30,35H,1,20-23H2,2-13H3/t25-,26+,27-,28-,29-,30-/m1/s1
InChIKeyHKPLXCDHKIZUAV-UOSKWKFBSA-N
MW670.01 g/mol
LogP6.31
Rot. Bonds16

About benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 164682216) has the molecular formula C33H59NO9Si2 and a molecular weight of 670.01 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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID164682216
Molecular FormulaC33H59NO9Si2
Molecular Weight670.01 g/mol
Exact Mass669.37
IUPAC Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H](O)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[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/C33H59NO9Si2/c1-14-26(35)29(40-22-37-8)27-30(41-23-38-9)28(43-45(12,13)33(5,6)7)25(21-42-44(10,11)32(2,3)4)34(27)31(36)39-20-24-18-16-15-17-19-24/h14-19,25-30,35H,1,20-23H2,2-13H3/t25-,26+,27-,28-,29-,30-/m1/s1
InChIKeyHKPLXCDHKIZUAV-UOSKWKFBSA-N
XLogP6.31
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.01
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (CID 164682216) is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is C=C[C@H](O)[C@@H](OCOC)[C@@H]1[C@@H](OCOC)[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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is HKPLXCDHKIZUAV-UOSKWKFBSA-N. The full InChI is InChI=1S/C33H59NO9Si2/c1-14-26(35)29(40-22-37-8)27-30(41-23-38-9)28(43-45(12,13)33(5,6)7)25(21-42-44(10,11)32(2,3)4)34(27)31(36)39-20-24-18-16-15-17-19-24/h14-19,25-30,35H,1,20-23H2,2-13H3/t25-,26+,27-,28-,29-,30-/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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 670.01 g/mol, XLogP of 6.31, 16 rotatable bonds, 1 hydrogen bond donors, and 9 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,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164682216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).