[(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

C31H37NO3Si — CID 135022499

IUPAC[(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
SMILESC[Si](C)(C[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-25-18-19-27-29-30(35-31(34-29)24-14-8-4-9-15-24)28(32(25)27)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+/m1/s1
InChIKeyLVESTKKJOVTEIB-WYUYVVTISA-N
MW499.73 g/mol
LogP5.52
Rot. Bonds8

About [(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

[(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 (PubChem CID 135022499) has the molecular formula C31H37NO3Si and a molecular weight of 499.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135022499
Molecular FormulaC31H37NO3Si
Molecular Weight499.73 g/mol
Exact Mass499.25
IUPAC Name[(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
SMILESC[Si](C)(C[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12)c1ccccc1
InChIInChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-25-18-19-27-29-30(35-31(34-29)24-14-8-4-9-15-24)28(32(25)27)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+/m1/s1
InChIKeyLVESTKKJOVTEIB-WYUYVVTISA-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,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 with MolForge

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Related Compounds

(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 71713268
(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
(5S,6R,7R,7aS)-7a-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 134842652
(1S,8S,9R,10S)-11-benzyl-4,4-dimethyl-9-phenylmethoxy-10-(phenylmethoxymethyl)-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 135009090
(1R,2R,3R,4S,5S,8R)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013335
(1S,2R,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013378
(1S,2S,3S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 135013550
(1S,2S,3S,5R,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 135015735
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[Si](C)(C[C@H]1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is LVESTKKJOVTEIB-WYUYVVTISA-N. The full InChI is InChI=1S/C31H37NO3Si/c1-36(2,26-16-10-5-11-17-26)22-25-18-19-27-29-30(35-31(34-29)24-14-8-4-9-15-24)28(32(25)27)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+/m1/s1.
What are the key properties of [(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?
[(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 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,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 is sourced from PubChem (CID 135022499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).