(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

C25H39NO5SSi — CID 24749447

IUPAC(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
SMILESC=C(C)[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/C25H39NO5SSi/c1-18(2)25(32(28,29)19-13-11-10-12-14-19)20(15-16-31-33(8,9)23(3,4)5)21-17-30-24(6,7)26(21)22(25)27/h10-14,20-21H,1,15-17H2,2-9H3/t20-,21-,25+/m1/s1
InChIKeyHCOXZRQXTGCQHL-OTPAQWSUSA-N
MW493.74 g/mol
LogP4.78
Rot. Bonds7

About (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

(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 (PubChem CID 24749447) has the molecular formula C25H39NO5SSi and a molecular weight of 493.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24749447
Molecular FormulaC25H39NO5SSi
Molecular Weight493.74 g/mol
Exact Mass493.23
IUPAC Name(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
SMILESC=C(C)[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/C25H39NO5SSi/c1-18(2)25(32(28,29)19-13-11-10-12-14-19)20(15-16-31-33(8,9)23(3,4)5)21-17-30-24(6,7)26(21)22(25)27/h10-14,20-21H,1,15-17H2,2-9H3/t20-,21-,25+/m1/s1
InChIKeyHCOXZRQXTGCQHL-OTPAQWSUSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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)-3,3,7,7-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
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10913893
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[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 (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?
The InChIKey is HCOXZRQXTGCQHL-OTPAQWSUSA-N. The full InChI is InChI=1S/C25H39NO5SSi/c1-18(2)25(32(28,29)19-13-11-10-12-14-19)20(15-16-31-33(8,9)23(3,4)5)21-17-30-24(6,7)26(21)22(25)27/h10-14,20-21H,1,15-17H2,2-9H3/t20-,21-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.74 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24749447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).