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

C25H36F3NO8S2Si — CID 24750656

IUPAC1-[(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
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@@]1(S(=O)(=O)c2ccccc2)C(=O)N2[C@H](COC2(C)C)[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H36F3NO8S2Si/c1-17(37-39(33,34)25(26,27)28)24(38(31,32)18-12-10-9-11-13-18)19(14-15-36-40(7,8)22(2,3)4)20-16-35-23(5,6)29(20)21(24)30/h9-13,19-20H,1,14-16H2,2-8H3/t19-,20-,24+/m1/s1
InChIKeyGBOUHDXKXSWSGQ-REHUZNOOSA-N
MW627.78 g/mol
LogP4.58
Rot. Bonds9

About 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

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 (PubChem CID 24750656) has the molecular formula C25H36F3NO8S2Si and a molecular weight of 627.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID24750656
Molecular FormulaC25H36F3NO8S2Si
Molecular Weight627.78 g/mol
Exact Mass627.16
IUPAC Name1-[(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
SMILESC=C(OS(=O)(=O)C(F)(F)F)[C@@]1(S(=O)(=O)c2ccccc2)C(=O)N2[C@H](COC2(C)C)[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H36F3NO8S2Si/c1-17(37-39(33,34)25(26,27)28)24(38(31,32)18-12-10-9-11-13-18)19(14-15-36-40(7,8)22(2,3)4)20-16-35-23(5,6)29(20)21(24)30/h9-13,19-20H,1,14-16H2,2-8H3/t19-,20-,24+/m1/s1
InChIKeyGBOUHDXKXSWSGQ-REHUZNOOSA-N
XLogP4.58
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
(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
(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
(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
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
(6R,7R,7aS)-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-6-prop-1-en-2-yl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(OS(=O)(=O)C(F)(F)F)[C@@]1(S(=O)(=O)c2ccccc2)C(=O)N2[C@H](COC2(C)C)[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GBOUHDXKXSWSGQ-REHUZNOOSA-N. The full InChI is InChI=1S/C25H36F3NO8S2Si/c1-17(37-39(33,34)25(26,27)28)24(38(31,32)18-12-10-9-11-13-18)19(14-15-36-40(7,8)22(2,3)4)20-16-35-23(5,6)29(20)21(24)30/h9-13,19-20H,1,14-16H2,2-8H3/t19-,20-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 627.78 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24750656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).