(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one

C30H57NO8Si2 — CID 11512832

IUPAC(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
SMILESCC(=O)N1C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C30H57NO8Si2/c1-19(32)31-21(25(23-18-35-30(10,11)37-23)39-41(14,15)28(5,6)7)16-20(26(31)33)24(22-17-34-29(8,9)36-22)38-40(12,13)27(2,3)4/h20-25H,16-18H2,1-15H3/t20-,21+,22+,23+,24+,25-/m0/s1
InChIKeyVDTVIEYKCULYMC-AFRKUKOGSA-N
MW615.96 g/mol
LogP5.83
Rot. Bonds8

About (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one

(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one (PubChem CID 11512832) has the molecular formula C30H57NO8Si2 and a molecular weight of 615.96 g/mol. Its IUPAC name is (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
PubChem CID11512832
Molecular FormulaC30H57NO8Si2
Molecular Weight615.96 g/mol
Exact Mass615.36
IUPAC Name(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
SMILESCC(=O)N1C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C30H57NO8Si2/c1-19(32)31-21(25(23-18-35-30(10,11)37-23)39-41(14,15)28(5,6)7)16-20(26(31)33)24(22-17-34-29(8,9)36-22)38-40(12,13)27(2,3)4/h20-25H,16-18H2,1-15H3/t20-,21+,22+,23+,24+,25-/m0/s1
InChIKeyVDTVIEYKCULYMC-AFRKUKOGSA-N
XLogP5.83
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.96
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11685906
tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate
CID 11093004
(3S,5R)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11505145
(3R,5S)-1-acetyl-3,5-bis[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512831
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512833
tert-butyl (3R,5S)-3,5-bis[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11525117
tert-butyl (3S,5R)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11525118
tert-butyl (3R,5S)-3-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11526434
tert-butyl (3R,5S)-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11533678
(3S,5R)-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11534311
tert-butyl (3S,5R)-3-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11539568
tert-butyl (3S,5R)-3-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 11562636

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one (CID 11512832) is (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one is CC(=O)N1C(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)(C)O2)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is VDTVIEYKCULYMC-AFRKUKOGSA-N. The full InChI is InChI=1S/C30H57NO8Si2/c1-19(32)31-21(25(23-18-35-30(10,11)37-23)39-41(14,15)28(5,6)7)16-20(26(31)33)24(22-17-34-29(8,9)36-22)38-40(12,13)27(2,3)4/h20-25H,16-18H2,1-15H3/t20-,21+,22+,23+,24+,25-/m0/s1.
What are the key properties of (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one?
(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 615.96 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 11512832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).