[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane

C24H31NO4Si — CID 102277910

IUPAC[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C24H31NO4Si/c1-23(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-17-20-22-21(16-25(20)26)28-24(4,5)29-22/h6-16,20-22H,17H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyYOQRBVIUSDZMLF-BHIFYINESA-N
MW425.60 g/mol
LogP3.05
Rot. Bonds5

About [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 102277910) has the molecular formula C24H31NO4Si and a molecular weight of 425.60 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID102277910
Molecular FormulaC24H31NO4Si
Molecular Weight425.60 g/mol
Exact Mass425.20
IUPAC Name[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C24H31NO4Si/c1-23(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-17-20-22-21(16-25(20)26)28-24(4,5)29-22/h6-16,20-22H,17H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyYOQRBVIUSDZMLF-BHIFYINESA-N
XLogP3.05
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane (CID 102277910) is [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane is CC1(C)O[C@H]2[C@H](C=[N+]([O-])[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is YOQRBVIUSDZMLF-BHIFYINESA-N. The full InChI is InChI=1S/C24H31NO4Si/c1-23(2,3)30(18-12-8-6-9-13-18,19-14-10-7-11-15-19)27-17-20-22-21(16-25(20)26)28-24(4,5)29-22/h6-16,20-22H,17H2,1-5H3/t20-,21+,22-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 425.60 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102277910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).