diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate

C16H28O5Si — CID 134998004

IUPACdiethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C[C@H]([Si](C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-6-20-15(18)14(16(19)21-7-2)11-8-12(17)10-13(9-11)22(3,4)5/h11,13-14H,6-10H2,1-5H3/t11-,13+/m0/s1
InChIKeyFAXMKUORLUGUKF-WCQYABFASA-N
MW328.48 g/mol
LogP2.81
Rot. Bonds6

About diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate

diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate (PubChem CID 134998004) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate
PubChem CID134998004
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Namediethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C[C@H]([Si](C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-6-20-15(18)14(16(19)21-7-2)11-8-12(17)10-13(9-11)22(3,4)5/h11,13-14H,6-10H2,1-5H3/t11-,13+/m0/s1
InChIKeyFAXMKUORLUGUKF-WCQYABFASA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cmldbu00002581
CID 358296
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
1,3-Diethyl 2-(3-oxocyclohexyl)propanedioate
CID 317049
(S)-3-[bis(methoxycarbonyl)methyl]cyclohexanone
CID 640166
ditert-butyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 10519193
(R)-3-[bis(ethoxycarbonyl)methyl]cyclohexanone
CID 10377693
Ethyl 3-oxo-2-(3-oxocyclohexyl)butanoate
CID 11770158
Ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate
CID 177369618
dipropan-2-yl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 10826914
Methyl 3-oxo-2-(3-oxocyclohexyl)butanoate
CID 11715454
Ditert-butyl 2-(3-oxocyclohexyl)propanedioate
CID 12177986

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate (CID 134998004) is diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1CC(=O)C[C@H]([Si](C)(C)C)C1.
What is the InChIKey of diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate?
The InChIKey is FAXMKUORLUGUKF-WCQYABFASA-N. The full InChI is InChI=1S/C16H28O5Si/c1-6-20-15(18)14(16(19)21-7-2)11-8-12(17)10-13(9-11)22(3,4)5/h11,13-14H,6-10H2,1-5H3/t11-,13+/m0/s1.
What are the key properties of diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate?
diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate has a molecular weight of 328.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,5R)-3-oxo-5-trimethylsilylcyclohexyl]propanedioate is sourced from PubChem (CID 134998004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).