benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C47H53NO9Si — CID 11251368

IUPACbenzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C47H53NO9Si/c1-47(2,3)58(37-26-16-8-17-27-37,38-28-18-9-19-29-38)57-33-39-43(54-30-34-20-10-5-11-21-34)44(55-31-35-22-12-6-13-23-35)40(41(49)42(50)45(51)53-4)48(39)46(52)56-32-36-24-14-7-15-25-36/h5-29,39-44,49-50H,30-33H2,1-4H3/t39-,40-,41-,42+,43-,44-/m1/s1
InChIKeyCWLMQBJJZNYYKT-PZIBQTSGSA-N
MW804.03 g/mol
LogP6.02
Rot. Bonds16

About benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11251368) has the molecular formula C47H53NO9Si and a molecular weight of 804.03 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID11251368
Molecular FormulaC47H53NO9Si
Molecular Weight804.03 g/mol
Exact Mass803.35
IUPAC Namebenzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C47H53NO9Si/c1-47(2,3)58(37-26-16-8-17-27-37,38-28-18-9-19-29-38)57-33-39-43(54-30-34-20-10-5-11-21-34)44(55-31-35-22-12-6-13-23-35)40(41(49)42(50)45(51)53-4)48(39)46(52)56-32-36-24-14-7-15-25-36/h5-29,39-44,49-50H,30-33H2,1-4H3/t39-,40-,41-,42+,43-,44-/m1/s1
InChIKeyCWLMQBJJZNYYKT-PZIBQTSGSA-N
XLogP6.02
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11251368) is benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is COC(=O)[C@@H](O)[C@H](O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is CWLMQBJJZNYYKT-PZIBQTSGSA-N. The full InChI is InChI=1S/C47H53NO9Si/c1-47(2,3)58(37-26-16-8-17-27-37,38-28-18-9-19-29-38)57-33-39-43(54-30-34-20-10-5-11-21-34)44(55-31-35-22-12-6-13-23-35)40(41(49)42(50)45(51)53-4)48(39)46(52)56-32-36-24-14-7-15-25-36/h5-29,39-44,49-50H,30-33H2,1-4H3/t39-,40-,41-,42+,43-,44-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 804.03 g/mol, XLogP of 6.02, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11251368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).