[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride

C24H40ClNO3Si — CID 53494612

IUPAC[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+]1(Cc3ccccc3)CCC[C@@H]21.[Cl-]
InChIInChI=1S/C24H40NO3Si.ClH/c1-23(2,3)29(6,7)26-17-20-22-21(27-24(4,5)28-22)19-14-11-15-25(19,20)16-18-12-9-8-10-13-18;/h8-10,12-13,19-22H,11,14-17H2,1-7H3;1H/q+1;/p-1/t19-,20-,21-,22+,25?;/m0./s1
InChIKeyFMPXDVQCBBXIRZ-OXWJNHTBSA-M
MW454.13 g/mol
LogP2.09
Rot. Bonds5

About [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride

[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride (PubChem CID 53494612) has the molecular formula C24H40ClNO3Si and a molecular weight of 454.13 g/mol. Its IUPAC name is [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride.

Molecular Properties

Compound Name[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride
PubChem CID53494612
Molecular FormulaC24H40ClNO3Si
Molecular Weight454.13 g/mol
Exact Mass453.25
IUPAC Name[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+]1(Cc3ccccc3)CCC[C@@H]21.[Cl-]
InChIInChI=1S/C24H40NO3Si.ClH/c1-23(2,3)29(6,7)26-17-20-22-21(27-24(4,5)28-22)19-14-11-15-25(19,20)16-18-12-9-8-10-13-18;/h8-10,12-13,19-22H,11,14-17H2,1-7H3;1H/q+1;/p-1/t19-,20-,21-,22+,25?;/m0./s1
InChIKeyFMPXDVQCBBXIRZ-OXWJNHTBSA-M
XLogP2.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.13
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride with MolForge

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Related Compounds

(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
(2R,6R,8S,9R)-11-benzyl-9-fluoro-1,4,4-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70311634
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
[(2S,3S,4R)-1-benzyl-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013874
[(3aS,4S,6R,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068660
(3aS,4S,6aR)-5-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 14101273
(3AR,4R,6AS)-5-Benzyl-4-((S)-2,2-dimethyl-[1,3]dioxolan-4-YL)-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-C]pyrrole
CID 14101274
4H-1,3-Dioxolo[4,5-c]pyrrole, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3aR,4R,6aS)-
CID 45358732
[(4R)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 90075215
[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 167200921

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride?
The IUPAC name of [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride (CID 53494612) is [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride.
What is the SMILES notation for [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride?
The canonical SMILES for [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride is CC1(C)O[C@@H]2[C@H](O1)[C@H](CO[Si](C)(C)C(C)(C)C)[N+]1(Cc3ccccc3)CCC[C@@H]21.[Cl-].
What is the InChIKey of [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride?
The InChIKey is FMPXDVQCBBXIRZ-OXWJNHTBSA-M. The full InChI is InChI=1S/C24H40NO3Si.ClH/c1-23(2,3)29(6,7)26-17-20-22-21(27-24(4,5)28-22)19-14-11-15-25(19,20)16-18-12-9-8-10-13-18;/h8-10,12-13,19-22H,11,14-17H2,1-7H3;1H/q+1;/p-1/t19-,20-,21-,22+,25?;/m0./s1.
What are the key properties of [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride?
[(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride has a molecular weight of 454.13 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,8aS,8bS)-5-benzyl-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]methoxy-tert-butyl-dimethylsilane chloride is sourced from PubChem (CID 53494612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).