benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate

C48H51NO5Si — CID 10580911

IUPACbenzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C48H51NO5Si/c1-37(47(52)53-35-38-21-9-4-10-22-38)44(55(2,3)43-29-17-8-18-30-43)31-19-20-32-45(50)49-42(33-34-46(49)51)36-54-48(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41/h4-18,20-30,32,37,42,44H,19,31,33-36H2,1-3H3/b32-20+/t37-,42-,44-/m0/s1
InChIKeyZFVFWTGCBZMRGJ-MWAALXLFSA-N
MW750.02 g/mol
LogP9.21
Rot. Bonds16

About benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate

benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate (PubChem CID 10580911) has the molecular formula C48H51NO5Si and a molecular weight of 750.02 g/mol. Its IUPAC name is benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate.

Molecular Properties

Compound Namebenzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate
PubChem CID10580911
Molecular FormulaC48H51NO5Si
Molecular Weight750.02 g/mol
Exact Mass749.35
IUPAC Namebenzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C48H51NO5Si/c1-37(47(52)53-35-38-21-9-4-10-22-38)44(55(2,3)43-29-17-8-18-30-43)31-19-20-32-45(50)49-42(33-34-46(49)51)36-54-48(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41/h4-18,20-30,32,37,42,44H,19,31,33-36H2,1-3H3/b32-20+/t37-,42-,44-/m0/s1
InChIKeyZFVFWTGCBZMRGJ-MWAALXLFSA-N
XLogP9.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.02
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate?
The IUPAC name of benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate (CID 10580911) is benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate.
What is the SMILES notation for benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate?
The canonical SMILES for benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate is C[C@H](C(=O)OCc1ccccc1)[C@H](CC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate?
The InChIKey is ZFVFWTGCBZMRGJ-MWAALXLFSA-N. The full InChI is InChI=1S/C48H51NO5Si/c1-37(47(52)53-35-38-21-9-4-10-22-38)44(55(2,3)43-29-17-8-18-30-43)31-19-20-32-45(50)49-42(33-34-46(49)51)36-54-48(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41/h4-18,20-30,32,37,42,44H,19,31,33-36H2,1-3H3/b32-20+/t37-,42-,44-/m0/s1.
What are the key properties of benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate?
benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate has a molecular weight of 750.02 g/mol, XLogP of 9.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,2R,3S)-3-[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]oct-6-enoate is sourced from PubChem (CID 10580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).