ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

C20H34O5Si — CID 11451881

IUPACethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C(=O)OC[C@@]12C
InChIInChI=1S/C20H34O5Si/c1-10-23-15(21)11-14-13(2)19(6)12-24-17(22)20(19,7)16(14)25-26(8,9)18(3,4)5/h14,16H,2,10-12H2,1,3-9H3/t14?,16-,19+,20+/m1/s1
InChIKeyAUCCZUHIMNJSEW-LBJYECQFSA-N
MW382.57 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate

ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (PubChem CID 11451881) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
PubChem CID11451881
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
SMILESC=C1C(CC(=O)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C(=O)OC[C@@]12C
InChIInChI=1S/C20H34O5Si/c1-10-23-15(21)11-14-13(2)19(6)12-24-17(22)20(19,7)16(14)25-26(8,9)18(3,4)5/h14,16H,2,10-12H2,1,3-9H3/t14?,16-,19+,20+/m1/s1
InChIKeyAUCCZUHIMNJSEW-LBJYECQFSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate with MolForge

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Related Compounds

(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
methyl (3aR,6S,6aS)-2-(iodomethyl)-6a-(3-methoxycarbonylbut-3-enyl)-6-[tri(propan-2-yl)silyloxymethyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-3a-carboxylate
CID 154707326
CID 178270085
CID 178270085
CID 178270088
CID 178270088
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
CID 10126601
(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
(3aR,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3a,6a-dimethyl-6-methylidene-4,5-dihydro-1H-cyclopenta[c]furan-3-one
CID 57700939
(3aR,6aR)-5-ethyl-4-hydroxy-3a,6a-dimethyl-6-methylidene-4,5-dihydro-1H-cyclopenta[c]furan-3-one
CID 57700940
methyl 2-[(3aS,4R,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700942
methyl 2-[(3aS,4R,5S,6E,6aS)-4-hydroxy-6-(hydroxymethylidene)-3a,6a-dimethyl-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700945
methyl 2-[(3aS,4R,5S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700953
[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]methyl propanoate
CID 58682002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate (CID 11451881) is ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is C=C1C(CC(=O)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)C(=O)OC[C@@]12C.
What is the InChIKey of ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
The InChIKey is AUCCZUHIMNJSEW-LBJYECQFSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-10-23-15(21)11-14-13(2)19(6)12-24-17(22)20(19,7)16(14)25-26(8,9)18(3,4)5/h14,16H,2,10-12H2,1,3-9H3/t14?,16-,19+,20+/m1/s1.
What are the key properties of ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate?
ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate has a molecular weight of 382.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate is sourced from PubChem (CID 11451881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).