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

C26H50N2O8Si2 — CID 139198822

IUPAC(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/2C13H25NO4Si/c2*1-13(2,3)19(4,5)18-9-6-10(16)14-7-8(15)12(17)11(9)14/h2*8-9,11-12,15,17H,6-7H2,1-5H3/t2*8-,9-,11+,12-/m00/s1
InChIKeyCCMDWLQTHIYHSP-GOPBROIESA-N
MW574.86 g/mol
LogP1.43
Rot. Bonds4

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

(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 139198822) has the molecular formula C26H50N2O8Si2 and a molecular weight of 574.86 g/mol. Its IUPAC name is (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID139198822
Molecular FormulaC26H50N2O8Si2
Molecular Weight574.86 g/mol
Exact Mass574.31
IUPAC Name(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/2C13H25NO4Si/c2*1-13(2,3)19(4,5)18-9-6-10(16)14-7-8(15)12(17)11(9)14/h2*8-9,11-12,15,17H,6-7H2,1-5H3/t2*8-,9-,11+,12-/m00/s1
InChIKeyCCMDWLQTHIYHSP-GOPBROIESA-N
XLogP1.43
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.86
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
methyl (1R,6R,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-1-carboxylate
CID 168302267
1-[Tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 4866723

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 139198822) is (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)N2C[C@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is CCMDWLQTHIYHSP-GOPBROIESA-N. The full InChI is InChI=1S/2C13H25NO4Si/c2*1-13(2,3)19(4,5)18-9-6-10(16)14-7-8(15)12(17)11(9)14/h2*8-9,11-12,15,17H,6-7H2,1-5H3/t2*8-,9-,11+,12-/m00/s1.
What are the key properties of (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 574.86 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8S)-1-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 139198822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).