[(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

C31H37NO3Si — CID 71713373

IUPAC[(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
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-28-30-29(34-31(35-30)24-14-8-4-9-15-24)27-19-18-25(32(27)28)21-33-20-23-12-6-3-7-13-23/h3-17,25,27-31H,18-22H2,1-2H3/t25-,27+,28+,29-,30+,31-/m0/s1
InChIKeyKISORFAXYJPPKK-MBLGCPJISA-N
MW499.73 g/mol
LogP5.52
Rot. Bonds8

About [(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

[(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 (PubChem CID 71713373) has the molecular formula C31H37NO3Si and a molecular weight of 499.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71713373
Molecular FormulaC31H37NO3Si
Molecular Weight499.73 g/mol
Exact Mass499.25
IUPAC Name[(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
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-28-30-29(34-31(35-30)24-14-8-4-9-15-24)27-19-18-25(32(27)28)21-33-20-23-12-6-3-7-13-23/h3-17,25,27-31H,18-22H2,1-2H3/t25-,27+,28+,29-,30+,31-/m0/s1
InChIKeyKISORFAXYJPPKK-MBLGCPJISA-N
XLogP5.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CC[C@@H](COCc3ccccc3)N21)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is KISORFAXYJPPKK-MBLGCPJISA-N. The full InChI is InChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-28-30-29(34-31(35-30)24-14-8-4-9-15-24)27-19-18-25(32(27)28)21-33-20-23-12-6-3-7-13-23/h3-17,25,27-31H,18-22H2,1-2H3/t25-,27+,28+,29-,30+,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 499.73 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71713373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).