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

C36H55NO7Si2 — CID 146164268

IUPACbenzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[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/C36H55NO7Si2/c1-12-19-29(38)30-32(43-33(39)27-22-17-14-18-23-27)31(44-46(10,11)36(5,6)7)28(25-42-45(8,9)35(2,3)4)37(30)34(40)41-24-26-20-15-13-16-21-26/h12-18,20-23,28-32,38H,1,19,24-25H2,2-11H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyYCOAWDVZUHGGSP-MTJHJEBASA-N
MW670.01 g/mol
LogP7.95
Rot. Bonds12

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

benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 146164268) has the molecular formula C36H55NO7Si2 and a molecular weight of 670.01 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
PubChem CID146164268
Molecular FormulaC36H55NO7Si2
Molecular Weight670.01 g/mol
Exact Mass669.35
IUPAC Namebenzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[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/C36H55NO7Si2/c1-12-19-29(38)30-32(43-33(39)27-22-17-14-18-23-27)31(44-46(10,11)36(5,6)7)28(25-42-45(8,9)35(2,3)4)37(30)34(40)41-24-26-20-15-13-16-21-26/h12-18,20-23,28-32,38H,1,19,24-25H2,2-11H3/t28-,29+,30-,31-,32-/m1/s1
InChIKeyYCOAWDVZUHGGSP-MTJHJEBASA-N
XLogP7.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.01
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (CID 146164268) is benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is C=CC[C@H](O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[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)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is YCOAWDVZUHGGSP-MTJHJEBASA-N. The full InChI is InChI=1S/C36H55NO7Si2/c1-12-19-29(38)30-32(43-33(39)27-22-17-14-18-23-27)31(44-46(10,11)36(5,6)7)28(25-42-45(8,9)35(2,3)4)37(30)34(40)41-24-26-20-15-13-16-21-26/h12-18,20-23,28-32,38H,1,19,24-25H2,2-11H3/t28-,29+,30-,31-,32-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 670.01 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-4-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146164268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).