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

C20H31NO5SSi — CID 10938821

IUPAC(6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C20H31NO5SSi/c1-19(2,3)28(6,7)26-16-15-13-25-20(4,5)21(15)18(22)17(16)27(23,24)14-11-9-8-10-12-14/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m0/s1
InChIKeyJTLIONHDQROWIG-YESZJQIVSA-N
MW425.62 g/mol
LogP3.20
Rot. Bonds4

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

(6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10938821) has the molecular formula C20H31NO5SSi and a molecular weight of 425.62 g/mol. Its IUPAC name is (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10938821
Molecular FormulaC20H31NO5SSi
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC Name(6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C20H31NO5SSi/c1-19(2,3)28(6,7)26-16-15-13-25-20(4,5)21(15)18(22)17(16)27(23,24)14-11-9-8-10-12-14/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m0/s1
InChIKeyJTLIONHDQROWIG-YESZJQIVSA-N
XLogP3.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

(7aS)-6-(benzenesulfinyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 138977945
1-[(6R,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-5-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]ethenyl trifluoromethanesulfonate
CID 24750656
6-(Benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 9857336
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11727459
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
(7aS)-6-(benzenesulfonyl)-3,3,7,7-tetramethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11782277
(6S,7R,7aR)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 12093201
6-(benzenesulfonyl)-3,3,7,7-tetramethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 73098924
(6S)-6-(benzenesulfonyl)-3,3-dimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 140449141
(6S,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3,6-trimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 140468024
potassium;(7aS)-6-(benzenesulfinyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;2-methylpropan-2-olate
CID 169755696
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10913893

Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10938821) is (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](S(=O)(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is JTLIONHDQROWIG-YESZJQIVSA-N. The full InChI is InChI=1S/C20H31NO5SSi/c1-19(2,3)28(6,7)26-16-15-13-25-20(4,5)21(15)18(22)17(16)27(23,24)14-11-9-8-10-12-14/h8-12,15-17H,13H2,1-7H3/t15-,16-,17+/m0/s1.
What are the key properties of (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 425.62 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10938821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).