[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane

C53H59NO6Si — CID 10996475

IUPAC[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)(COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H59NO6Si/c1-52(2,3)61(47-30-18-8-19-31-47,48-32-20-9-21-33-48)59-39-46-34-49-50(57-37-44-26-14-6-15-27-44)51(58-38-45-28-16-7-17-29-45)53(54(49)60-46,40-55-35-42-22-10-4-11-23-42)41-56-36-43-24-12-5-13-25-43/h4-33,46,49-51H,34-41H2,1-3H3/t46-,49-,50-,51-/m0/s1
InChIKeyGTFMEEAJLAXXDX-KLIDCFROSA-N
MW834.14 g/mol
LogP9.29
Rot. Bonds19

About [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane

[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 10996475) has the molecular formula C53H59NO6Si and a molecular weight of 834.14 g/mol. Its IUPAC name is [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID10996475
Molecular FormulaC53H59NO6Si
Molecular Weight834.14 g/mol
Exact Mass833.41
IUPAC Name[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)(COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H59NO6Si/c1-52(2,3)61(47-30-18-8-19-31-47,48-32-20-9-21-33-48)59-39-46-34-49-50(57-37-44-26-14-6-15-27-44)51(58-38-45-28-16-7-17-29-45)53(54(49)60-46,40-55-35-42-22-10-4-11-23-42)41-56-36-43-24-12-5-13-25-43/h4-33,46,49-51H,34-41H2,1-3H3/t46-,49-,50-,51-/m0/s1
InChIKeyGTFMEEAJLAXXDX-KLIDCFROSA-N
XLogP9.29
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.14
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

[(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
[4-(2-Benzyl-4-methoxy-3,6-dihydrooxazin-3-yl)-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843170
[(2R,3R,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843272
[(2R,3R,4S)-4-[(3R)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843273
[(2S,3R,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843274
[(2S,3R,4S)-4-[(3R)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843275
[(2R,3S,4S)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843276
[(2R,3S,4S)-4-[(3R)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,3,4-tris(phenylmethoxy)butoxy]-tert-butyl-diphenylsilane
CID 134843277
(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,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

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane (CID 10996475) is [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OC[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)(COCc3ccccc3)N2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is GTFMEEAJLAXXDX-KLIDCFROSA-N. The full InChI is InChI=1S/C53H59NO6Si/c1-52(2,3)61(47-30-18-8-19-31-47,48-32-20-9-21-33-48)59-39-46-34-49-50(57-37-44-26-14-6-15-27-44)51(58-38-45-28-16-7-17-29-45)53(54(49)60-46,40-55-35-42-22-10-4-11-23-42)41-56-36-43-24-12-5-13-25-43/h4-33,46,49-51H,34-41H2,1-3H3/t46-,49-,50-,51-/m0/s1.
What are the key properties of [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane?
[(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 834.14 g/mol, XLogP of 9.29, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4S,5R)-4,5-bis(phenylmethoxy)-6,6-bis(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazol-2-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).