[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

C25H39NO6Si — CID 23247563

IUPAC[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)CN21
InChIInChI=1S/C25H39NO6Si/c1-17(27)29-16-21-22(31-18(2)28)13-20-24(30-15-19-11-9-8-10-12-19)23(14-26(20)21)32-33(6,7)25(3,4)5/h8-12,20-24H,13-16H2,1-7H3/t20-,21-,22-,23+,24-/m0/s1
InChIKeyRKVBGRCPOOSJFX-NLPWIYRPSA-N
MW477.67 g/mol
LogP3.91
Rot. Bonds8

About [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 23247563) has the molecular formula C25H39NO6Si and a molecular weight of 477.67 g/mol. Its IUPAC name is [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID23247563
Molecular FormulaC25H39NO6Si
Molecular Weight477.67 g/mol
Exact Mass477.25
IUPAC Name[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)CN21
InChIInChI=1S/C25H39NO6Si/c1-17(27)29-16-21-22(31-18(2)28)13-20-24(30-15-19-11-9-8-10-12-19)23(14-26(20)21)32-33(6,7)25(3,4)5/h8-12,20-24H,13-16H2,1-7H3/t20-,21-,22-,23+,24-/m0/s1
InChIKeyRKVBGRCPOOSJFX-NLPWIYRPSA-N
XLogP3.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 123274520
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
CID 71260900
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(2R,3S,4R)-4-hydroxy-3-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 67083599
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 23247563) is [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)CN21.
What is the InChIKey of [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is RKVBGRCPOOSJFX-NLPWIYRPSA-N. The full InChI is InChI=1S/C25H39NO6Si/c1-17(27)29-16-21-22(31-18(2)28)13-20-24(30-15-19-11-9-8-10-12-19)23(14-26(20)21)32-33(6,7)25(3,4)5/h8-12,20-24H,13-16H2,1-7H3/t20-,21-,22-,23+,24-/m0/s1.
What are the key properties of [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 477.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 23247563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).