ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate

C22H38O4Si — CID 50923352

IUPACethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate
SMILESCCOC(=O)[C@H]1C2=C(CCC2)[C@@H]2CCCCC[C@@H]2C1(OCC)O[Si](C)(C)C
InChIInChI=1S/C22H38O4Si/c1-6-24-21(23)20-18-14-11-13-16(18)17-12-9-8-10-15-19(17)22(20,25-7-2)26-27(3,4)5/h17,19-20H,6-15H2,1-5H3/t17-,19-,20+,22?/m0/s1
InChIKeyVKQVRPTWXWJWAH-SNKXLLSNSA-N
MW394.63 g/mol
LogP5.44
Rot. Bonds6

About ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate

ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate (PubChem CID 50923352) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate
PubChem CID50923352
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Nameethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate
SMILESCCOC(=O)[C@H]1C2=C(CCC2)[C@@H]2CCCCC[C@@H]2C1(OCC)O[Si](C)(C)C
InChIInChI=1S/C22H38O4Si/c1-6-24-21(23)20-18-14-11-13-16(18)17-12-9-8-10-15-19(17)22(20,25-7-2)26-27(3,4)5/h17,19-20H,6-15H2,1-5H3/t17-,19-,20+,22?/m0/s1
InChIKeyVKQVRPTWXWJWAH-SNKXLLSNSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-trimethylsilyloxybicyclo[4.1.0]heptane-7-carboxylate
CID 73192843
ethyl spiro[3,5-dihydropyrazole-4,8'-bicyclo[5.1.0]octane]-3-carboxylate
CID 101238418
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethoxymethanethioic S-acid;methylcyclohexane
CID 142164305
ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 145446733
ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
CID 13467859
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl 2,2-dimethyl-3-(5-methylfuran-2-yl)cyclopropane-1-carboxylate
CID 23272545
CID 10883505
CID 10883505
ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
CID 141498306

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate?
The IUPAC name of ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate (CID 50923352) is ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate.
What is the SMILES notation for ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate?
The canonical SMILES for ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate is CCOC(=O)[C@H]1C2=C(CCC2)[C@@H]2CCCCC[C@@H]2C1(OCC)O[Si](C)(C)C.
What is the InChIKey of ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate?
The InChIKey is VKQVRPTWXWJWAH-SNKXLLSNSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-6-24-21(23)20-18-14-11-13-16(18)17-12-9-8-10-15-19(17)22(20,25-7-2)26-27(3,4)5/h17,19-20H,6-15H2,1-5H3/t17-,19-,20+,22?/m0/s1.
What are the key properties of ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate?
ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5aS,10aR)-5-ethoxy-5-trimethylsilyloxy-2,3,4,5a,6,7,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-4-carboxylate is sourced from PubChem (CID 50923352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).