ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate

C20H36O3Si — CID 135082717

IUPACethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C=CC[C@@H]1/C=C/[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-8-18(23-24(6,7)20(3,4)5)14-13-16-11-10-12-17(16)15-19(21)22-9-2/h10,12-14,16-18H,8-9,11,15H2,1-7H3/b14-13+/t16-,17-,18+/m1/s1
InChIKeyWZQCJBLJJGGDMK-XQKKDLQMSA-N
MW352.59 g/mol
LogP5.49
Rot. Bonds8

About ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate

ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 135082717) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID135082717
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Nameethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C=CC[C@@H]1/C=C/[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O3Si/c1-8-18(23-24(6,7)20(3,4)5)14-13-16-11-10-12-17(16)15-19(21)22-9-2/h10,12-14,16-18H,8-9,11,15H2,1-7H3/b14-13+/t16-,17-,18+/m1/s1
InChIKeyWZQCJBLJJGGDMK-XQKKDLQMSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate (CID 135082717) is ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate is CCOC(=O)C[C@H]1C=CC[C@@H]1/C=C/[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is WZQCJBLJJGGDMK-XQKKDLQMSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-8-18(23-24(6,7)20(3,4)5)14-13-16-11-10-12-17(16)15-19(21)22-9-2/h10,12-14,16-18H,8-9,11,15H2,1-7H3/b14-13+/t16-,17-,18+/m1/s1.
What are the key properties of ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate?
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 352.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 135082717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).