ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

C19H34O7Si — CID 11047708

IUPACethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](OC=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O7Si/c1-9-22-13(21)10-12-14-17(25-19(5,6)24-14)16(23-11-20)15(12)26-27(7,8)18(2,3)4/h11-12,14-17H,9-10H2,1-8H3/t12-,14+,15+,16+,17+/m0/s1
InChIKeyJXXIAEPNUTYAEY-IIHMKKKESA-N
MW402.56 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (PubChem CID 11047708) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
PubChem CID11047708
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nameethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](OC=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O7Si/c1-9-22-13(21)10-12-14-17(25-19(5,6)24-14)16(23-11-20)15(12)26-27(7,8)18(2,3)4/h11-12,14-17H,9-10H2,1-8H3/t12-,14+,15+,16+,17+/m0/s1
InChIKeyJXXIAEPNUTYAEY-IIHMKKKESA-N
XLogP3.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate 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)-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
(3aR,4S,5R,6aS)-5-triethylsilyloxy-4-(triethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14216160
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 (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
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 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate (CID 11047708) is ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](OC=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
The InChIKey is JXXIAEPNUTYAEY-IIHMKKKESA-N. The full InChI is InChI=1S/C19H34O7Si/c1-9-22-13(21)10-12-14-17(25-19(5,6)24-14)16(23-11-20)15(12)26-27(7,8)18(2,3)4/h11-12,14-17H,9-10H2,1-8H3/t12-,14+,15+,16+,17+/m0/s1.
What are the key properties of ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate has a molecular weight of 402.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4S,5R,6S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 11047708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).