ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

C17H28O3Si — CID 102318214

IUPACethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)[C@]12C/C(=C/[Si](C)(C)C)CC[C@@H]1CCCC2=O
InChIInChI=1S/C17H28O3Si/c1-5-20-16(19)17-11-13(12-21(2,3)4)9-10-14(17)7-6-8-15(17)18/h12,14H,5-11H2,1-4H3/b13-12+/t14-,17+/m0/s1
InChIKeyWZYNOJGQNMJQLW-YWBMLLQRSA-N
MW308.49 g/mol
LogP3.89
Rot. Bonds3

About ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (PubChem CID 102318214) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
PubChem CID102318214
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Nameethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)[C@]12C/C(=C/[Si](C)(C)C)CC[C@@H]1CCCC2=O
InChIInChI=1S/C17H28O3Si/c1-5-20-16(19)17-11-13(12-21(2,3)4)9-10-14(17)7-6-8-15(17)18/h12,14H,5-11H2,1-4H3/b13-12+/t14-,17+/m0/s1
InChIKeyWZYNOJGQNMJQLW-YWBMLLQRSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (CID 102318214) is ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)[C@]12C/C(=C/[Si](C)(C)C)CC[C@@H]1CCCC2=O.
What is the InChIKey of ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is WZYNOJGQNMJQLW-YWBMLLQRSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-5-20-16(19)17-11-13(12-21(2,3)4)9-10-14(17)7-6-8-15(17)18/h12,14H,5-11H2,1-4H3/b13-12+/t14-,17+/m0/s1.
What are the key properties of ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6E,8aS)-4-oxo-6-(trimethylsilylmethylidene)-2,3,5,7,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 102318214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).