(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C25H33NO5SSi — CID 146029060

IUPAC(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](SOOc2ccccc2)C(=O)N2C(c3ccccc3)CO[C@@]12C
InChIInChI=1S/C25H33NO5SSi/c1-24(2,3)33(5,6)30-22-21(32-31-29-19-15-11-8-12-16-19)23(27)26-20(17-28-25(22,26)4)18-13-9-7-10-14-18/h7-16,20-22H,17H2,1-6H3/t20?,21-,22-,25-/m0/s1
InChIKeyPBBIQKUFTJPVSO-NWXPOXQNSA-N
MW487.69 g/mol
LogP5.73
Rot. Bonds7

About (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 146029060) has the molecular formula C25H33NO5SSi and a molecular weight of 487.69 g/mol. Its IUPAC name is (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID146029060
Molecular FormulaC25H33NO5SSi
Molecular Weight487.69 g/mol
Exact Mass487.18
IUPAC Name(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](SOOc2ccccc2)C(=O)N2C(c3ccccc3)CO[C@@]12C
InChIInChI=1S/C25H33NO5SSi/c1-24(2,3)33(5,6)30-22-21(32-31-29-19-15-11-8-12-16-19)23(27)26-20(17-28-25(22,26)4)18-13-9-7-10-14-18/h7-16,20-22H,17H2,1-6H3/t20?,21-,22-,25-/m0/s1
InChIKeyPBBIQKUFTJPVSO-NWXPOXQNSA-N
XLogP5.73
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 146029060) is (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](SOOc2ccccc2)C(=O)N2C(c3ccccc3)CO[C@@]12C.
What is the InChIKey of (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is PBBIQKUFTJPVSO-NWXPOXQNSA-N. The full InChI is InChI=1S/C25H33NO5SSi/c1-24(2,3)33(5,6)30-22-21(32-31-29-19-15-11-8-12-16-19)23(27)26-20(17-28-25(22,26)4)18-13-9-7-10-14-18/h7-16,20-22H,17H2,1-6H3/t20?,21-,22-,25-/m0/s1.
What are the key properties of (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 487.69 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3-phenyl-6-phenylperoxysulfanyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 146029060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).