(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

C24H37NO6SSi — CID 24749446

IUPAC(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
SMILESCC(=O)[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/C24H37NO6SSi/c1-17(26)24(32(28,29)18-12-10-9-11-13-18)19(14-15-31-33(7,8)22(2,3)4)20-16-30-23(5,6)25(20)21(24)27/h9-13,19-20H,14-16H2,1-8H3/t19-,20-,24+/m1/s1
InChIKeySXUNGVYLKAIEPS-REHUZNOOSA-N
MW495.71 g/mol
LogP3.79
Rot. Bonds7

About (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

(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 (PubChem CID 24749446) has the molecular formula C24H37NO6SSi and a molecular weight of 495.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24749446
Molecular FormulaC24H37NO6SSi
Molecular Weight495.71 g/mol
Exact Mass495.21
IUPAC Name(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
SMILESCC(=O)[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/C24H37NO6SSi/c1-17(26)24(32(28,29)18-12-10-9-11-13-18)19(14-15-31-33(7,8)22(2,3)4)20-16-30-23(5,6)25(20)21(24)27/h9-13,19-20H,14-16H2,1-8H3/t19-,20-,24+/m1/s1
InChIKeySXUNGVYLKAIEPS-REHUZNOOSA-N
XLogP3.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6R,7S,7aS)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-6-prop-1-en-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749448
4-benzyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethylmorpholin-3-one
CID 123921176
2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone
CID 101194770
(1R)-1-[(1R,2R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 102092728
N-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-2,3-dihydropyridin-1-yl]benzamide
CID 102252798
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
CID 131748131
methyl (1R,2S,4S)-1-(benzenesulfonyl)-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4-hydroxycyclopentane-1-carboxylate
CID 53381246
2-(benzenesulfonyl)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindol-1-yl]ethanone
CID 10837070
S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
CID 173407322
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl] acetate
CID 159421207

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[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-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?
The InChIKey is SXUNGVYLKAIEPS-REHUZNOOSA-N. The full InChI is InChI=1S/C24H37NO6SSi/c1-17(26)24(32(28,29)18-12-10-9-11-13-18)19(14-15-31-33(7,8)22(2,3)4)20-16-30-23(5,6)25(20)21(24)27/h9-13,19-20H,14-16H2,1-8H3/t19-,20-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.71 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24749446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).