[(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]mercury

C15H25HgO5Si — CID 10257489

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]mercury
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]2C1[Hg]
InChIInChI=1S/C15H25O5Si.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;/h8,10-13H,7H2,1-6H3;/t10-,11+,12-,13+;/m0./s1
InChIKeyLCINHTXNERBMBN-ZKYYYAMRSA-N
MW514.04 g/mol
LogP2.59
Rot. Bonds3

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]mercury

[(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]mercury (PubChem CID 10257489) has the molecular formula C15H25HgO5Si and a molecular weight of 514.04 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]mercury.

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]mercury
PubChem CID10257489
Molecular FormulaC15H25HgO5Si
Molecular Weight514.04 g/mol
Exact Mass515.12
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]mercury
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]2C1[Hg]
InChIInChI=1S/C15H25O5Si.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;/h8,10-13H,7H2,1-6H3;/t10-,11+,12-,13+;/m0./s1
InChIKeyLCINHTXNERBMBN-ZKYYYAMRSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]mercury with MolForge

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Related Compounds

(3aS,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11161980
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
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139
(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
(3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 142704586
5-[Tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 153756206

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]mercury?
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]mercury (CID 10257489) 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]mercury.
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]mercury?
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]mercury is CC(=O)O[C@H]1C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[C@H]2C1[Hg].
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]mercury?
The InChIKey is LCINHTXNERBMBN-ZKYYYAMRSA-N. The full InChI is InChI=1S/C15H25O5Si.Hg/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4;/h8,10-13H,7H2,1-6H3;/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]mercury?
[(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]mercury has a molecular weight of 514.04 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]mercury is sourced from PubChem (CID 10257489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).