ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate

C18H34O5Si — CID 134832334

IUPACethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-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)C2OC(C)(C)OC21C
InChIInChI=1S/C18H34O5Si/c1-10-20-15(19)12-11-13(22-24(8,9)16(2,3)4)14-18(12,7)23-17(5,6)21-14/h12-14H,10-11H2,1-9H3/t12-,13-,14?,18?/m1/s1
InChIKeyPNLVYHBBQXONHZ-ZBUWUSMVSA-N
MW358.55 g/mol
LogP3.87
Rot. Bonds4

About ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate

ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate (PubChem CID 134832334) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
PubChem CID134832334
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Nameethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-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)C2OC(C)(C)OC21C
InChIInChI=1S/C18H34O5Si/c1-10-20-15(19)12-11-13(22-24(8,9)16(2,3)4)14-18(12,7)23-17(5,6)21-14/h12-14H,10-11H2,1-9H3/t12-,13-,14?,18?/m1/s1
InChIKeyPNLVYHBBQXONHZ-ZBUWUSMVSA-N
XLogP3.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 69962730
(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 (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
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
(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
(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11003199
(4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13080726
methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate
CID 22844351

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The IUPAC name of 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) is ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-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)C2OC(C)(C)OC21C.
What is the InChIKey of ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
The InChIKey is PNLVYHBBQXONHZ-ZBUWUSMVSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-10-20-15(19)12-11-13(22-24(8,9)16(2,3)4)14-18(12,7)23-17(5,6)21-14/h12-14H,10-11H2,1-9H3/t12-,13-,14?,18?/m1/s1.
What are the key properties of ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate?
ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate has a molecular weight of 358.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 134832334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).