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

C19H32O4Si — CID 22852580

IUPACethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C19H32O4Si/c1-7-22-18(21)17-15-11-13(10-14(15)12-16(17)20)8-9-23-24(5,6)19(2,3)4/h10,14-15,17H,7-9,11-12H2,1-6H3/t14-,15-,17+/m1/s1
InChIKeyCFTIHWQCYGXZQE-INMHGKMJSA-N
MW352.55 g/mol
LogP4.11
Rot. Bonds6

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

ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 22852580) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID22852580
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Nameethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCO[Si](C)(C)C(C)(C)C)C[C@@H]12
InChIInChI=1S/C19H32O4Si/c1-7-22-18(21)17-15-11-13(10-14(15)12-16(17)20)8-9-23-24(5,6)19(2,3)4/h10,14-15,17H,7-9,11-12H2,1-6H3/t14-,15-,17+/m1/s1
InChIKeyCFTIHWQCYGXZQE-INMHGKMJSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 22852580) is ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@H]2C=C(CCO[Si](C)(C)C(C)(C)C)C[C@@H]12.
What is the InChIKey of ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is CFTIHWQCYGXZQE-INMHGKMJSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-7-22-18(21)17-15-11-13(10-14(15)12-16(17)20)8-9-23-24(5,6)19(2,3)4/h10,14-15,17H,7-9,11-12H2,1-6H3/t14-,15-,17+/m1/s1.
What are the key properties of ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 352.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-3,3a,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 22852580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).