[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

C45H65NO6Si — CID 135015365

IUPAC[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](OCc3ccccc3)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C45H65NO6Si/c1-42(2,3)41(47)49-30-35-38-40(52-44(7,8)9)37(51-43(4,5)6)28-46(38)36(39(35)48-29-32-22-16-13-17-23-32)31-50-53(45(10,11)12,33-24-18-14-19-25-33)34-26-20-15-21-27-34/h13-27,35-40H,28-31H2,1-12H3/t35-,36+,37+,38+,39+,40-/m1/s1
InChIKeySKJYDPBSCURWIP-ZDYDDUAJSA-N
MW744.10 g/mol
LogP7.79
Rot. Bonds12

About [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate

[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135015365) has the molecular formula C45H65NO6Si and a molecular weight of 744.10 g/mol. Its IUPAC name is [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID135015365
Molecular FormulaC45H65NO6Si
Molecular Weight744.10 g/mol
Exact Mass743.46
IUPAC Name[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](OCc3ccccc3)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C45H65NO6Si/c1-42(2,3)41(47)49-30-35-38-40(52-44(7,8)9)37(51-43(4,5)6)28-46(38)36(39(35)48-29-32-22-16-13-17-23-32)31-50-53(45(10,11)12,33-24-18-14-19-25-33)34-26-20-15-21-27-34/h13-27,35-40H,28-31H2,1-12H3/t35-,36+,37+,38+,39+,40-/m1/s1
InChIKeySKJYDPBSCURWIP-ZDYDDUAJSA-N
XLogP7.79
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.10
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate 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,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
CID 46178062
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1R,2R,3R,5S,6S,7S,8S)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 53493542
[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-6,7-bis[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate
CID 135015364
(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,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 135018489
(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 135018491
(1R,2R,3R,7S,8R)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,7-tris(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 15981815
ethyl (2S,3S,3aS,4R,5R,6R)-3-[dimethyl(phenyl)silyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 25223735
(1R,2R,5R,6R,7R,8R)-1-(hydroxymethyl)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 49844010
[(2R)-1-[(2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]propan-2-yl] acetate
CID 71762840

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate (CID 135015365) is [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](OCc3ccccc3)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C[C@@H]1OC(C)(C)C.
What is the InChIKey of [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SKJYDPBSCURWIP-ZDYDDUAJSA-N. The full InChI is InChI=1S/C45H65NO6Si/c1-42(2,3)41(47)49-30-35-38-40(52-44(7,8)9)37(51-43(4,5)6)28-46(38)36(39(35)48-29-32-22-16-13-17-23-32)31-50-53(45(10,11)12,33-24-18-14-19-25-33)34-26-20-15-21-27-34/h13-27,35-40H,28-31H2,1-12H3/t35-,36+,37+,38+,39+,40-/m1/s1.
What are the key properties of [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 744.10 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6S,7S,8S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7-bis[(2-methylpropan-2-yl)oxy]-2-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135015365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).