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

C15H26O5Si — CID 10425803

IUPAC[(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](C1)OC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O5Si/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m1/s1
InChIKeyABVIMXSCWTWTNR-FVCCEPFGSA-N
MW314.45 g/mol
LogP2.64
Rot. Bonds3

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

[(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 10425803) has the molecular formula C15H26O5Si and a molecular weight of 314.45 g/mol. Its IUPAC name is [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID10425803
Molecular FormulaC15H26O5Si
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](C1)OC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O5Si/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m1/s1
InChIKeyABVIMXSCWTWTNR-FVCCEPFGSA-N
XLogP2.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate 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
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((triethylsilyl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 16038579
(3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CID 10613232
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
(2R,3aR,6aS)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-6a-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one
CID 155934217
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 10425803) is [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@H](C1)OC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is ABVIMXSCWTWTNR-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H26O5Si/c1-9(16)18-10-7-11-12(8-10)19-14(17)13(11)20-21(5,6)15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 314.45 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 10425803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).