(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C36H39NO3Si — CID 10530939

IUPAC(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[Si](OC[C@H]1[C@H](c2ccccc2)O[C@@H]2C[C@@H](Cc3ccccc3)C(=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO3Si/c1-36(2,3)41(30-20-12-6-13-21-30,31-22-14-7-15-23-31)39-26-32-34(28-18-10-5-11-19-28)40-33-25-29(35(38)37(32)33)24-27-16-8-4-9-17-27/h4-23,29,32-34H,24-26H2,1-3H3/t29-,32+,33-,34+/m1/s1
InChIKeySEIJMSIXGYXFRF-KOTXVPMFSA-N
MW561.80 g/mol
LogP6.12
Rot. Bonds8

About (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10530939) has the molecular formula C36H39NO3Si and a molecular weight of 561.80 g/mol. Its IUPAC name is (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10530939
Molecular FormulaC36H39NO3Si
Molecular Weight561.80 g/mol
Exact Mass561.27
IUPAC Name(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[Si](OC[C@H]1[C@H](c2ccccc2)O[C@@H]2C[C@@H](Cc3ccccc3)C(=O)N21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO3Si/c1-36(2,3)41(30-20-12-6-13-21-30,31-22-14-7-15-23-31)39-26-32-34(28-18-10-5-11-19-28)40-33-25-29(35(38)37(32)33)24-27-16-8-4-9-17-27/h4-23,29,32-34H,24-26H2,1-3H3/t29-,32+,33-,34+/m1/s1
InChIKeySEIJMSIXGYXFRF-KOTXVPMFSA-N
XLogP6.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

(3S,6S,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641070
(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641071
(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 53391476
(1S,5R,6R,7R,8S)-1-[dimethyl(phenyl)silyl]-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 57325792
(2S,5S,6R)-5-benzyl-7a-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazol-3-one
CID 101258429
(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 135077672
(2R,3S,7aR)-3-methyl-2-phenyl-7a-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 21590349
(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione
CID 57257817
trans-(3s,7As)-7a-[4-(benzyloxymethyl)cyclohexyl]-3-phenyltetrahydropyrrolo[2,1-b]oxazol-5-one
CID 57617554
trans-(3s,7As)-7a-[4-(benzyloxyethyl)cyclohexyl]-3-phenyltetrahydropyrrolo[2,1-b]oxazol-5-one
CID 57617597
3-Phenyl-7a-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 59117461
(3S,7aS)-3-phenyl-7a-[4-(1-phenylmethoxyethyl)cyclohexyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 68965305

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 10530939) is (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)(C)[Si](OC[C@H]1[C@H](c2ccccc2)O[C@@H]2C[C@@H](Cc3ccccc3)C(=O)N21)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is SEIJMSIXGYXFRF-KOTXVPMFSA-N. The full InChI is InChI=1S/C36H39NO3Si/c1-36(2,3)41(30-20-12-6-13-21-30,31-22-14-7-15-23-31)39-26-32-34(28-18-10-5-11-19-28)40-33-25-29(35(38)37(32)33)24-27-16-8-4-9-17-27/h4-23,29,32-34H,24-26H2,1-3H3/t29-,32+,33-,34+/m1/s1.
What are the key properties of (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 561.80 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,7aR)-6-benzyl-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).