[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury

C17H28HgO7Si — CID 16686390

IUPAC[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury
SMILESCC(=O)O[Hg]C1[C@@H](OC(C)=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]12
InChIInChI=1S/C15H25O5Si.C2H4O2.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;1-2(3)4;/h8,10-13H,7H2,1-6H3;1H3,(H,3,4);/q;;+1/p-1/t10-,11+,12-,13+;;/m0../s1
InChIKeyTVWJCMMUFXZPGA-JMBNZNEYSA-M
MW573.08 g/mol
LogP2.60
Rot. Bonds5

About [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury

[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury (PubChem CID 16686390) has the molecular formula C17H28HgO7Si and a molecular weight of 573.08 g/mol. Its IUPAC name is [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury.

Molecular Properties

Compound Name[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury
PubChem CID16686390
Molecular FormulaC17H28HgO7Si
Molecular Weight573.08 g/mol
Exact Mass574.13
IUPAC Name[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury
SMILESCC(=O)O[Hg]C1[C@@H](OC(C)=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]12
InChIInChI=1S/C15H25O5Si.C2H4O2.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;1-2(3)4;/h8,10-13H,7H2,1-6H3;1H3,(H,3,4);/q;;+1/p-1/t10-,11+,12-,13+;;/m0../s1
InChIKeyTVWJCMMUFXZPGA-JMBNZNEYSA-M
XLogP2.60
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.08
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury with MolForge

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Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 150422568
(3AR,4S,5R,6AS)-5-((Tert-butyldimethylsilyl)oxy)-4-(((tert-butyldimethylsilyl)oxy)methyl)hexahydro-2H-cyclopenta[B]furan-2-one
CID 11795287
(3aR,4S,5R,6aS)-5-trimethylsilyloxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13690082
(3aR,4S,5R,6aS)-5-triethylsilyloxy-4-(triethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14216160
(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
methyl (2R,3aS,6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-carboxylate
CID 53495419
ethyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-2-oxo-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 135017519
hexahydro-5-[[(1,1-dimethylethyl)dimethylsilyl]-oxy]-4-[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octyl)-2H-cyclopenta[b]furan-2-one
CID 13753822
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57206954
(3aR,4S,5R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69723557
(3aR,4R,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 89758620
ethyl 2-((3aR,6R,6aS)-6-((tert-butyldimethylsilyl)oxy)hexahydrofuro[3,2-b]furan-3-yl)acetate
CID 90042502

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury?
The IUPAC name of [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury (CID 16686390) is [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury.
What is the SMILES notation for [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury?
The canonical SMILES for [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury is CC(=O)O[Hg]C1[C@@H](OC(C)=O)C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H]12.
What is the InChIKey of [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury?
The InChIKey is TVWJCMMUFXZPGA-JMBNZNEYSA-M. The full InChI is InChI=1S/C15H25O5Si.C2H4O2.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;1-2(3)4;/h8,10-13H,7H2,1-6H3;1H3,(H,3,4);/q;;+1/p-1/t10-,11+,12-,13+;;/m0../s1.
What are the key properties of [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury?
[(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury has a molecular weight of 573.08 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5S,6aR)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]-acetyloxymercury is sourced from PubChem (CID 16686390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).