(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one

C20H30NO3Si+ — CID 89225080

IUPAC(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C(O)=C(c3ccccc3)C(=O)[N@+]2(C)C1
InChIInChI=1S/C20H29NO3Si/c1-20(2,3)25(5,6)24-15-12-16-18(22)17(14-10-8-7-9-11-14)19(23)21(16,4)13-15/h7-11,15-16H,12-13H2,1-6H3/p+1/t15-,16+,21+/m0/s1
InChIKeyUFMBGCQYYLAAKQ-GCKMJXCFSA-O
MW360.55 g/mol
LogP4.11
Rot. Bonds3

About (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one

(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one (PubChem CID 89225080) has the molecular formula C20H30NO3Si+ and a molecular weight of 360.55 g/mol. Its IUPAC name is (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one.

Molecular Properties

Compound Name(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
PubChem CID89225080
Molecular FormulaC20H30NO3Si+
Molecular Weight360.55 g/mol
Exact Mass360.20
IUPAC Name(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C(O)=C(c3ccccc3)C(=O)[N@+]2(C)C1
InChIInChI=1S/C20H29NO3Si/c1-20(2,3)25(5,6)24-15-12-16-18(22)17(14-10-8-7-9-11-14)19(23)21(16,4)13-15/h7-11,15-16H,12-13H2,1-6H3/p+1/t15-,16+,21+/m0/s1
InChIKeyUFMBGCQYYLAAKQ-GCKMJXCFSA-O
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The IUPAC name of (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one (CID 89225080) is (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one.
What is the SMILES notation for (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The canonical SMILES for (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2C(O)=C(c3ccccc3)C(=O)[N@+]2(C)C1.
What is the InChIKey of (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
The InChIKey is UFMBGCQYYLAAKQ-GCKMJXCFSA-O. The full InChI is InChI=1S/C20H29NO3Si/c1-20(2,3)25(5,6)24-15-12-16-18(22)17(14-10-8-7-9-11-14)19(23)21(16,4)13-15/h7-11,15-16H,12-13H2,1-6H3/p+1/t15-,16+,21+/m0/s1.
What are the key properties of (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one?
(4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one has a molecular weight of 360.55 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-2-phenyl-5,6,7,8-tetrahydropyrrolizin-4-ium-3-one is sourced from PubChem (CID 89225080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).