[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane

C28H31NO4Si — CID 134972243

IUPAC[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1C=[N+]([O-])C[C@H]2O[C@H](c3ccccc3)O[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)33-25-20-29(30)19-24-26(25)32-27(31-24)21-13-7-4-8-14-21/h4-18,20,24-27H,19H2,1-3H3/t24-,25-,26-,27+/m1/s1
InChIKeyWBVQDLFEYORGNT-CWTOASCOSA-N
MW473.65 g/mol
LogP4.01
Rot. Bonds5

About [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane

[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 134972243) has the molecular formula C28H31NO4Si and a molecular weight of 473.65 g/mol. Its IUPAC name is [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane
PubChem CID134972243
Molecular FormulaC28H31NO4Si
Molecular Weight473.65 g/mol
Exact Mass473.20
IUPAC Name[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1C=[N+]([O-])C[C@H]2O[C@H](c3ccccc3)O[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31NO4Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)33-25-20-29(30)19-24-26(25)32-27(31-24)21-13-7-4-8-14-21/h4-18,20,24-27H,19H2,1-3H3/t24-,25-,26-,27+/m1/s1
InChIKeyWBVQDLFEYORGNT-CWTOASCOSA-N
XLogP4.01
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 15431237
(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 46180500
(3R,4S,5S)-3,4,5-Tris(benzyloxy)-2,3,4,5-tetrahydropyridine 1-oxide
CID 49845415
1-Oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 75164399
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-phenylmethanimine oxide
CID 134851525
(3S,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 134972241
(3R,4R,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 134998182
(3S,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 134998407
1-Hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 135014088
(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 135014119
(3S,4S,5S)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
CID 135014300

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane (CID 134972243) is [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](O[C@@H]1C=[N+]([O-])C[C@H]2O[C@H](c3ccccc3)O[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is WBVQDLFEYORGNT-CWTOASCOSA-N. The full InChI is InChI=1S/C28H31NO4Si/c1-28(2,3)34(22-15-9-5-10-16-22,23-17-11-6-12-18-23)33-25-20-29(30)19-24-26(25)32-27(31-24)21-13-7-4-8-14-21/h4-18,20,24-27H,19H2,1-3H3/t24-,25-,26-,27+/m1/s1.
What are the key properties of [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane?
[(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 473.65 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7R,7aR)-5-oxido-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-ium-7-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 134972243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).