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

C22H35NO5SSi — CID 24749230

IUPAC(6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C22H35NO5SSi/c1-21(2,3)30(6,7)28-14-13-17-18-15-27-22(4,5)23(18)20(24)19(17)29(25,26)16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18-,19+/m1/s1
InChIKeyBYAGVAANQORHOQ-QRVBRYPASA-N
MW453.68 g/mol
LogP3.83
Rot. Bonds6

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

(6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 24749230) has the molecular formula C22H35NO5SSi and a molecular weight of 453.68 g/mol. Its IUPAC name is (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID24749230
Molecular FormulaC22H35NO5SSi
Molecular Weight453.68 g/mol
Exact Mass453.20
IUPAC Name(6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C22H35NO5SSi/c1-21(2,3)30(6,7)28-14-13-17-18-15-27-22(4,5)23(18)20(24)19(17)29(25,26)16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18-,19+/m1/s1
InChIKeyBYAGVAANQORHOQ-QRVBRYPASA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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
methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 10904660
(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
methyl 2-[(6S)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 140449147
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 24749230) is (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-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](CCO[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BYAGVAANQORHOQ-QRVBRYPASA-N. The full InChI is InChI=1S/C22H35NO5SSi/c1-21(2,3)30(6,7)28-14-13-17-18-15-27-22(4,5)23(18)20(24)19(17)29(25,26)16-11-9-8-10-12-16/h8-12,17-19H,13-15H2,1-7H3/t17-,18-,19+/m1/s1.
What are the key properties of (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 453.68 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 24749230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).