ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate

C22H38O4Si — CID 11090528

IUPACethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CC(C)(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]21
InChIInChI=1S/C22H38O4Si/c1-10-25-21(24)19-17(23)11-16-12-22(8,9)20(18(16)19)26-27(13(2)3,14(4)5)15(6)7/h11,13-15,18-20H,10,12H2,1-9H3/t18-,19-,20+/m0/s1
InChIKeyKUTZRGSBLYCYGO-SLFFLAALSA-N
MW394.63 g/mol
LogP5.28
Rot. Bonds7

About ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate

ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate (PubChem CID 11090528) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate
PubChem CID11090528
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Nameethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CC(C)(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]21
InChIInChI=1S/C22H38O4Si/c1-10-25-21(24)19-17(23)11-16-12-22(8,9)20(18(16)19)26-27(13(2)3,14(4)5)15(6)7/h11,13-15,18-20H,10,12H2,1-9H3/t18-,19-,20+/m0/s1
InChIKeyKUTZRGSBLYCYGO-SLFFLAALSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.28
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'}

Analyze ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 11031088
ethyl 4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
CID 58512387
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629
ethyl 5,5,7-trimethyl-2-oxo-4,6-dihydro-1H-indene-1-carboxylate
CID 11207391
ethyl 2-oxo-6-[(E)-prop-1-enyl]cyclohex-3-ene-1-carboxylate
CID 14077422
ethyl (1R,6S)-2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 6545980
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
CID 849578
[(2R,3R,4S)-4-hydroxy-4-methyl-5-oxo-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl methyl carbonate
CID 169299289
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The IUPAC name of ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate (CID 11090528) is ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C2CC(C)(C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]21.
What is the InChIKey of ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate?
The InChIKey is KUTZRGSBLYCYGO-SLFFLAALSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-10-25-21(24)19-17(23)11-16-12-22(8,9)20(18(16)19)26-27(13(2)3,14(4)5)15(6)7/h11,13-15,18-20H,10,12H2,1-9H3/t18-,19-,20+/m0/s1.
What are the key properties of ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate?
ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate has a molecular weight of 394.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 11090528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).