(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C16H31NO5Si — CID 25105228

IUPAC(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)CC[C@H]12
InChIInChI=1S/C16H31NO5Si/c1-16(2,3)23(5,6)22-9-12-14(19)15(21-10-20-4)11-7-8-13(18)17(11)12/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12-,14-,15+/m1/s1
InChIKeyDWXUBRFGFHCUSJ-GBOPCIDUSA-N
MW345.51 g/mol
LogP1.73
Rot. Bonds6

About (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 25105228) has the molecular formula C16H31NO5Si and a molecular weight of 345.51 g/mol. Its IUPAC name is (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID25105228
Molecular FormulaC16H31NO5Si
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC Name(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)CC[C@H]12
InChIInChI=1S/C16H31NO5Si/c1-16(2,3)23(5,6)22-9-12-14(19)15(21-10-20-4)11-7-8-13(18)17(11)12/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12-,14-,15+/m1/s1
InChIKeyDWXUBRFGFHCUSJ-GBOPCIDUSA-N
XLogP1.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11066100
(4aR,5S,5aS,9aS)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196803
(4aS,5R,5aS,9aR)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196810
1-[Tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 4866723
(6R,7R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(2-methoxyethoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 16744022
(3aS,4S,8aR,8bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 44234365
(4aS,5R,5aS,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196809

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 25105228) is (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is COCO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N2C(=O)CC[C@H]12.
What is the InChIKey of (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is DWXUBRFGFHCUSJ-GBOPCIDUSA-N. The full InChI is InChI=1S/C16H31NO5Si/c1-16(2,3)23(5,6)22-9-12-14(19)15(21-10-20-4)11-7-8-13(18)17(11)12/h11-12,14-15,19H,7-10H2,1-6H3/t11-,12-,14-,15+/m1/s1.
What are the key properties of (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 345.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-7-(methoxymethoxy)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 25105228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).