(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde

C31H53NO6Si2 — CID 11114609

IUPAC(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
SMILESCC[Si](CC)(CC)O[C@H](C=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C31H53NO6Si2/c1-11-40(12-2,13-3)37-25(22-33)28-29(36-31(7,8)35-28)27(38-39(9,10)30(4,5)6)24-19-20-26(34)32(24)21-23-17-15-14-16-18-23/h14-18,22,24-25,27-29H,11-13,19-21H2,1-10H3/t24-,25+,27+,28+,29+/m0/s1
InChIKeyKWRKJRZOGGCZFF-CAMSERHBSA-N
MW591.94 g/mol
LogP6.68
Rot. Bonds13

About (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde

(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde (PubChem CID 11114609) has the molecular formula C31H53NO6Si2 and a molecular weight of 591.94 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
PubChem CID11114609
Molecular FormulaC31H53NO6Si2
Molecular Weight591.94 g/mol
Exact Mass591.34
IUPAC Name(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
SMILESCC[Si](CC)(CC)O[C@H](C=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C31H53NO6Si2/c1-11-40(12-2,13-3)37-25(22-33)28-29(36-31(7,8)35-28)27(38-39(9,10)30(4,5)6)24-19-20-26(34)32(24)21-23-17-15-14-16-18-23/h14-18,22,24-25,27-29H,11-13,19-21H2,1-10H3/t24-,25+,27+,28+,29+/m0/s1
InChIKeyKWRKJRZOGGCZFF-CAMSERHBSA-N
XLogP6.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.94
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
CID 11316911
(5R)-1-benzyl-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10884298
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(2S,3S)-3-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypropanal
CID 11762719
(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 53494485
(1S,2R,3S,7S,8S,9S,10R)-12-benzyl-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-8-triethylsilyloxy-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecan-11-one
CID 135012811
(5R)-1-benzyl-5-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013430
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 59226546
(R)-4-benzyl-3-((2R,3R)-3-(tert-butyldimethylsilyloxy)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoyl)oxazolidin-2-one
CID 67134258
4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 67134259
[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 78324354
4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 152724428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde?
The IUPAC name of (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde (CID 11114609) is (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde is CC[Si](CC)(CC)O[C@H](C=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde?
The InChIKey is KWRKJRZOGGCZFF-CAMSERHBSA-N. The full InChI is InChI=1S/C31H53NO6Si2/c1-11-40(12-2,13-3)37-25(22-33)28-29(36-31(7,8)35-28)27(38-39(9,10)30(4,5)6)24-19-20-26(34)32(24)21-23-17-15-14-16-18-23/h14-18,22,24-25,27-29H,11-13,19-21H2,1-10H3/t24-,25+,27+,28+,29+/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde?
(2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde has a molecular weight of 591.94 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde is sourced from PubChem (CID 11114609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).