ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C21H36O5Si — CID 22852553

IUPACethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H36O5Si/c1-7-25-20(23)19-17-13-15(12-16(17)14-18(19)22)8-9-24-10-11-26-27(5,6)21(2,3)4/h12,16-17,19H,7-11,13-14H2,1-6H3/t16-,17-,19+/m1/s1
InChIKeyFYIACLQHCUWRGA-LMMKCTJWSA-N
MW396.60 g/mol
LogP4.13
Rot. Bonds9

About ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate

ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 22852553) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID22852553
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Nameethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C21H36O5Si/c1-7-25-20(23)19-17-13-15(12-16(17)14-18(19)22)8-9-24-10-11-26-27(5,6)21(2,3)4/h12,16-17,19H,7-11,13-14H2,1-6H3/t16-,17-,19+/m1/s1
InChIKeyFYIACLQHCUWRGA-LMMKCTJWSA-N
XLogP4.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 22852553) is ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCOCCO[Si](C)(C)C(C)(C)C)C[C@@H]12.
What is the InChIKey of ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is FYIACLQHCUWRGA-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-7-25-20(23)19-17-13-15(12-16(17)14-18(19)22)8-9-24-10-11-26-27(5,6)21(2,3)4/h12,16-17,19H,7-11,13-14H2,1-6H3/t16-,17-,19+/m1/s1.
What are the key properties of ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 22852553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).