diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate

C16H27IO4Si — CID 15939248

IUPACdiethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate
SMILESC=C1C[C@](I)([Si](C)(C)C)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H27IO4Si/c1-7-20-13(18)16(14(19)21-8-2)10-9-15(17,11-12(16)3)22(4,5)6/h3,7-11H2,1-2,4-6H3/t15-/m1/s1
InChIKeyNAASTUOJLRQWHR-OAHLLOKOSA-N
MW438.38 g/mol
LogP3.89
Rot. Bonds5

About diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate

diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate (PubChem CID 15939248) has the molecular formula C16H27IO4Si and a molecular weight of 438.38 g/mol. Its IUPAC name is diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate
PubChem CID15939248
Molecular FormulaC16H27IO4Si
Molecular Weight438.38 g/mol
Exact Mass438.07
IUPAC Namediethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate
SMILESC=C1C[C@](I)([Si](C)(C)C)CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H27IO4Si/c1-7-20-13(18)16(14(19)21-8-2)10-9-15(17,11-12(16)3)22(4,5)6/h3,7-11H2,1-2,4-6H3/t15-/m1/s1
InChIKeyNAASTUOJLRQWHR-OAHLLOKOSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate (CID 15939248) is diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate is C=C1C[C@](I)([Si](C)(C)C)CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate?
The InChIKey is NAASTUOJLRQWHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H27IO4Si/c1-7-20-13(18)16(14(19)21-8-2)10-9-15(17,11-12(16)3)22(4,5)6/h3,7-11H2,1-2,4-6H3/t15-/m1/s1.
What are the key properties of diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate?
diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate has a molecular weight of 438.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-4-iodo-2-methylidene-4-trimethylsilylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 15939248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).