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

C31H57NO9Si2 — CID 164682221

IUPACbenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1[C@@H](CO)OCOC
InChIInChI=1S/C31H57NO9Si2/c1-30(2,3)42(9,10)40-20-24-27(41-43(11,12)31(4,5)6)28(39-22-36-8)26(25(18-33)38-21-35-7)32(24)29(34)37-19-23-16-14-13-15-17-23/h13-17,24-28,33H,18-22H2,1-12H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeySRROMPZYCGMRBS-JQPIIJRMSA-N
MW643.97 g/mol
LogP5.76
Rot. Bonds15

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

benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 164682221) has the molecular formula C31H57NO9Si2 and a molecular weight of 643.97 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)-2-hydroxy-1-(methoxymethoxy)ethyl]-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)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID164682221
Molecular FormulaC31H57NO9Si2
Molecular Weight643.97 g/mol
Exact Mass643.36
IUPAC Namebenzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESCOCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1[C@@H](CO)OCOC
InChIInChI=1S/C31H57NO9Si2/c1-30(2,3)42(9,10)40-20-24-27(41-43(11,12)31(4,5)6)28(39-22-36-8)26(25(18-33)38-21-35-7)32(24)29(34)37-19-23-16-14-13-15-17-23/h13-17,24-28,33H,18-22H2,1-12H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeySRROMPZYCGMRBS-JQPIIJRMSA-N
XLogP5.76
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.97
LogP ≤ 55.76
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'}

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

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
benzyl (5S)-5-[(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 56834511
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
CID 134831445
tert-butyl (4S)-4-[(1R)-4-hydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134835027
benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 134841306
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
CID 134849462
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928

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)-2-hydroxy-1-(methoxymethoxy)ethyl]-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)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (CID 164682221) is benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-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)-2-hydroxy-1-(methoxymethoxy)ethyl]-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)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is COCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H]1[C@@H](CO)OCOC.
What is the InChIKey of benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is SRROMPZYCGMRBS-JQPIIJRMSA-N. The full InChI is InChI=1S/C31H57NO9Si2/c1-30(2,3)42(9,10)40-20-24-27(41-43(11,12)31(4,5)6)28(39-22-36-8)26(25(18-33)38-21-35-7)32(24)29(34)37-19-23-16-14-13-15-17-23/h13-17,24-28,33H,18-22H2,1-12H3/t24-,25-,26-,27-,28-/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)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 643.97 g/mol, XLogP of 5.76, 15 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)-2-hydroxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).