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

C56H63NO5Si2 — CID 10653263

IUPACbenzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C56H63NO5Si2/c1-43(55(60)61-41-44-24-12-6-13-25-44)52(64(4,5)50-34-22-11-23-35-50)38-37-51(63(2,3)49-32-20-10-21-33-49)40-54(59)57-48(36-39-53(57)58)42-62-56(45-26-14-7-15-27-45,46-28-16-8-17-29-46)47-30-18-9-19-31-47/h6-35,43,48,51-52H,36-42H2,1-5H3/t43-,48-,51-,52-/m0/s1
InChIKeyDCPXUWJMCDKXRM-WPODWIMLSA-N
MW886.29 g/mol
LogP11.03
Rot. Bonds19

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

benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate (PubChem CID 10653263) has the molecular formula C56H63NO5Si2 and a molecular weight of 886.29 g/mol. Its IUPAC name is benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate.

Molecular Properties

Compound Namebenzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate
PubChem CID10653263
Molecular FormulaC56H63NO5Si2
Molecular Weight886.29 g/mol
Exact Mass885.42
IUPAC Namebenzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@H](CC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C56H63NO5Si2/c1-43(55(60)61-41-44-24-12-6-13-25-44)52(64(4,5)50-34-22-11-23-35-50)38-37-51(63(2,3)49-32-20-10-21-33-49)40-54(59)57-48(36-39-53(57)58)42-62-56(45-26-14-7-15-27-45,46-28-16-8-17-29-46)47-30-18-9-19-31-47/h6-35,43,48,51-52H,36-42H2,1-5H3/t43-,48-,51-,52-/m0/s1
InChIKeyDCPXUWJMCDKXRM-WPODWIMLSA-N
XLogP11.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.29
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate?
The IUPAC name of benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate (CID 10653263) is benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate.
What is the SMILES notation for benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate?
The canonical SMILES for benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate is C[C@H](C(=O)OCc1ccccc1)[C@H](CC[C@@H](CC(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate?
The InChIKey is DCPXUWJMCDKXRM-WPODWIMLSA-N. The full InChI is InChI=1S/C56H63NO5Si2/c1-43(55(60)61-41-44-24-12-6-13-25-44)52(64(4,5)50-34-22-11-23-35-50)38-37-51(63(2,3)49-32-20-10-21-33-49)40-54(59)57-48(36-39-53(57)58)42-62-56(45-26-14-7-15-27-45,46-28-16-8-17-29-46)47-30-18-9-19-31-47/h6-35,43,48,51-52H,36-42H2,1-5H3/t43-,48-,51-,52-/m0/s1.
What are the key properties of benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate?
benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate has a molecular weight of 886.29 g/mol, XLogP of 11.03, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,6S)-3,6-bis[dimethyl(phenyl)silyl]-2-methyl-8-oxo-8-[(5S)-2-oxo-5-(trityloxymethyl)pyrrolidin-1-yl]octanoate is sourced from PubChem (CID 10653263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).