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

C16H28O6Si — CID 135017519

IUPACethyl (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
SMILESCCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C16H28O6Si/c1-8-19-13(17)10-9-11(22-23(6,7)15(2,3)4)12-16(10,5)21-14(18)20-12/h10-12H,8-9H2,1-7H3/t10-,11-,12+,16-/m1/s1
InChIKeyUQIIEQWFERKESF-LSSIXWDNSA-N
MW344.48 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 135017519) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID135017519
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)O[C@]12C
InChIInChI=1S/C16H28O6Si/c1-8-19-13(17)10-9-11(22-23(6,7)15(2,3)4)12-16(10,5)21-14(18)20-12/h10-12H,8-9H2,1-7H3/t10-,11-,12+,16-/m1/s1
InChIKeyUQIIEQWFERKESF-LSSIXWDNSA-N
XLogP3.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3aR,4S,5R,6aS)-4-(((tert-Butyldimethylsilyl)oxy)methyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 13080724
(3aR,4R,5R,6aS)-2-oxo-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 14216164
TBS-Corey Lactone Aldehyde
CID 10989745
(3AR,4S,5R,6AS)-5-((Tert-butyldimethylsilyl)oxy)-4-(((tert-butyldimethylsilyl)oxy)methyl)hexahydro-2H-cyclopenta[B]furan-2-one
CID 11795287
methyl (2R,3S)-2-[(3aR,4R,5S,6S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-3-cyclohexyl-3-hydroxypropanoate
CID 11733426
(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
ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832334
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832447
methyl 3-[(3aR,4R,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]propanoate
CID 164674790
5-{[tert-Butyl(dimethyl)silyl]oxy}-2-oxohexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 13037123
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 3576276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(=O)O[C@]12C.
What is the InChIKey of 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?
The InChIKey is UQIIEQWFERKESF-LSSIXWDNSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-8-19-13(17)10-9-11(22-23(6,7)15(2,3)4)12-16(10,5)21-14(18)20-12/h10-12H,8-9H2,1-7H3/t10-,11-,12+,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 344.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).