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

C31H55NO7Si2 — CID 146164262

IUPACbenzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@H]1[C@@H](OCOC)[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/C31H55NO7Si2/c1-13-17-25(33)26-28(37-22-35-8)27(39-41(11,12)31(5,6)7)24(21-38-40(9,10)30(2,3)4)32(26)29(34)36-20-23-18-15-14-16-19-23/h13-16,18-19,24-28,33H,1,17,20-22H2,2-12H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyOUOMVQHCOZLFOW-QBROEMLDSA-N
MW609.95 g/mol
LogP6.71
Rot. Bonds13

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

benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 146164262) has the molecular formula C31H55NO7Si2 and a molecular weight of 609.95 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID146164262
Molecular FormulaC31H55NO7Si2
Molecular Weight609.95 g/mol
Exact Mass609.35
IUPAC Namebenzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@H]1[C@@H](OCOC)[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/C31H55NO7Si2/c1-13-17-25(33)26-28(37-22-35-8)27(39-41(11,12)31(5,6)7)24(21-38-40(9,10)30(2,3)4)32(26)29(34)36-20-23-18-15-14-16-19-23/h13-16,18-19,24-28,33H,1,17,20-22H2,2-12H3/t24-,25+,26+,27-,28-/m1/s1
InChIKeyOUOMVQHCOZLFOW-QBROEMLDSA-N
XLogP6.71
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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 (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 11174657
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
(2S,5R,6S)-N-(Benzyloxycarbonyl)-2-[(4S,5S)-4,5-epoxy-6-hydroxyhexyl]-6-methyl-5-(triisopropylsiloxy)piperidine
CID 132427745
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 (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847757
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate (CID 146164262) is benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is C=CC[C@H](O)[C@H]1[C@@H](OCOC)[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,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is OUOMVQHCOZLFOW-QBROEMLDSA-N. The full InChI is InChI=1S/C31H55NO7Si2/c1-13-17-25(33)26-28(37-22-35-8)27(39-41(11,12)31(5,6)7)24(21-38-40(9,10)30(2,3)4)32(26)29(34)36-20-23-18-15-14-16-19-23/h13-16,18-19,24-28,33H,1,17,20-22H2,2-12H3/t24-,25+,26+,27-,28-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 609.95 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-hydroxybut-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146164262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).