[(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

C38H59NO6Si — CID 135015364

IUPAC[(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C38H59NO6Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)29(32(28)40)25-43-46(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29+,30+,31+,32+,33-/m1/s1
InChIKeyYGFLOGHOWGATMF-OCHARGQUSA-N
MW653.98 g/mol
LogP5.56
Rot. Bonds9

About [(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

[(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 (PubChem CID 135015364) has the molecular formula C38H59NO6Si and a molecular weight of 653.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135015364
Molecular FormulaC38H59NO6Si
Molecular Weight653.98 g/mol
Exact Mass653.41
IUPAC Name[(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C38H59NO6Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)29(32(28)40)25-43-46(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29+,30+,31+,32+,33-/m1/s1
InChIKeyYGFLOGHOWGATMF-OCHARGQUSA-N
XLogP5.56
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
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]-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 with MolForge

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Related Compounds

[(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
(1S)-1-[(2S,3S,3aS,4S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 102251470
(1R)-1-[(2S,3S,3aS,4S,5S)-3-(hydroxymethyl)-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanol
CID 102596223
[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
CID 102596224

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)O[C@H]1[C@@H]2[C@@H](COC(=O)C(C)(C)C)[C@H](O)[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]-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?
The InChIKey is YGFLOGHOWGATMF-OCHARGQUSA-N. The full InChI is InChI=1S/C38H59NO6Si/c1-35(2,3)34(41)42-24-28-31-33(45-37(7,8)9)30(44-36(4,5)6)23-39(31)29(32(28)40)25-43-46(38(10,11)12,26-19-15-13-16-20-26)27-21-17-14-18-22-27/h13-22,28-33,40H,23-25H2,1-12H3/t28-,29+,30+,31+,32+,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 653.98 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 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]-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 is sourced from PubChem (CID 135015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).