(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile

C32H36N2O3Si — CID 71713271

IUPAC(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)(COCc3ccccc3)N21)c1ccccc1
InChIInChI=1S/C32H36N2O3Si/c1-38(2,26-16-10-5-11-17-26)21-28-30-29(36-31(37-30)25-14-8-4-9-15-25)27-18-19-32(22-33,34(27)28)23-35-20-24-12-6-3-7-13-24/h3-17,27-31H,18-21,23H2,1-2H3/t27-,28-,29+,30-,31+,32?/m1/s1
InChIKeyWUVDUOYEKYFFNV-PXVXEHPUSA-N
MW524.74 g/mol
LogP5.41
Rot. Bonds8

About (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile

(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (PubChem CID 71713271) has the molecular formula C32H36N2O3Si and a molecular weight of 524.74 g/mol. Its IUPAC name is (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile.

Molecular Properties

Compound Name(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
PubChem CID71713271
Molecular FormulaC32H36N2O3Si
Molecular Weight524.74 g/mol
Exact Mass524.25
IUPAC Name(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)(COCc3ccccc3)N21)c1ccccc1
InChIInChI=1S/C32H36N2O3Si/c1-38(2,26-16-10-5-11-17-26)21-28-30-29(36-31(37-30)25-14-8-4-9-15-25)27-18-19-32(22-33,34(27)28)23-35-20-24-12-6-3-7-13-24/h3-17,27-31H,18-21,23H2,1-2H3/t27-,28-,29+,30-,31+,32?/m1/s1
InChIKeyWUVDUOYEKYFFNV-PXVXEHPUSA-N
XLogP5.41
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile with MolForge

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Related Compounds

(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140748
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140749
[(2S,3aR,4R,6R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-6-yl]methyl-dimethyl-phenylsilane
CID 135022499
(2S,3aR,4R,6S,8aR,8bS)-6-methyl-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine
CID 135022500
[(2S,3aR,4S,8aR,8bS)-6-methyl-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 135023027
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-6-methyl-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 135023083
[(2S,3aR,4S,6R,8aR,8bS)-6-methyl-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 135023084
[(2S,3aR,4S,6R,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-6-yl]methyl-dimethyl-phenylsilane
CID 71713269
(2S,3aR,4S,6R,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 71713372
[(2S,3aR,4S,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 71713373
4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 78155902
dimethyl-phenyl-[[2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl]silane
CID 78155903

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The IUPAC name of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (CID 71713271) is (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile.
What is the SMILES notation for (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The canonical SMILES for (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is C[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)(COCc3ccccc3)N21)c1ccccc1.
What is the InChIKey of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The InChIKey is WUVDUOYEKYFFNV-PXVXEHPUSA-N. The full InChI is InChI=1S/C32H36N2O3Si/c1-38(2,26-16-10-5-11-17-26)21-28-30-29(36-31(37-30)25-14-8-4-9-15-25)27-18-19-32(22-33,34(27)28)23-35-20-24-12-6-3-7-13-24/h3-17,27-31H,18-21,23H2,1-2H3/t27-,28-,29+,30-,31+,32?/m1/s1.
What are the key properties of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile has a molecular weight of 524.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is sourced from PubChem (CID 71713271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).