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

C21H33NO5SSi — CID 11015666

IUPAC(1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1OC(C)(C)N2C(=O)[C@H](S(=O)(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C21H33NO5SSi/c1-14-16-17(27-29(7,8)20(2,3)4)18(19(23)22(16)21(5,6)26-14)28(24,25)15-12-10-9-11-13-15/h9-14,16-18H,1-8H3/t14-,16+,17+,18-/m1/s1
InChIKeyMNWNNARJHCFWCU-LAVFITLUSA-N
MW439.65 g/mol
LogP3.58
Rot. Bonds4

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

(1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11015666) has the molecular formula C21H33NO5SSi and a molecular weight of 439.65 g/mol. Its IUPAC name is (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11015666
Molecular FormulaC21H33NO5SSi
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC Name(1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1OC(C)(C)N2C(=O)[C@H](S(=O)(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C21H33NO5SSi/c1-14-16-17(27-29(7,8)20(2,3)4)18(19(23)22(16)21(5,6)26-14)28(24,25)15-12-10-9-11-13-15/h9-14,16-18H,1-8H3/t14-,16+,17+,18-/m1/s1
InChIKeyMNWNNARJHCFWCU-LAVFITLUSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-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 (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 11015666) is (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1OC(C)(C)N2C(=O)[C@H](S(=O)(=O)c3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is MNWNNARJHCFWCU-LAVFITLUSA-N. The full InChI is InChI=1S/C21H33NO5SSi/c1-14-16-17(27-29(7,8)20(2,3)4)18(19(23)22(16)21(5,6)26-14)28(24,25)15-12-10-9-11-13-15/h9-14,16-18H,1-8H3/t14-,16+,17+,18-/m1/s1.
What are the key properties of (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 439.65 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,7aS)-6-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11015666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).