2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate

C20H34O4Si — CID 53474808

IUPAC2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
SMILESC=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H34O4Si/c1-14-18(2,3)10-9-16-20(14,15(21)13-19(4,5)24-16)17(22)23-11-12-25(6,7)8/h16H,1,9-13H2,2-8H3/t16-,20+/m1/s1
InChIKeyDJUZROCDXOCFBH-UZLBHIALSA-N
MW366.57 g/mol
LogP4.37
Rot. Bonds4

About 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate

2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 53474808) has the molecular formula C20H34O4Si and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID53474808
Molecular FormulaC20H34O4Si
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
SMILESC=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C20H34O4Si/c1-14-18(2,3)10-9-16-20(14,15(21)13-19(4,5)24-16)17(22)23-11-12-25(6,7)8/h16H,1,9-13H2,2-8H3/t16-,20+/m1/s1
InChIKeyDJUZROCDXOCFBH-UZLBHIALSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (4aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 134843981
ethyl (4aR,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 10715794
ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 11234367
ethyl (2S,4aS,8aS)-5-methylidene-4-oxo-2-propan-2-yl-2,3,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 24787748
ethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate
CID 53474807

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate (CID 53474808) is 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate is C=C1C(C)(C)CC[C@H]2OC(C)(C)CC(=O)[C@@]12C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is DJUZROCDXOCFBH-UZLBHIALSA-N. The full InChI is InChI=1S/C20H34O4Si/c1-14-18(2,3)10-9-16-20(14,15(21)13-19(4,5)24-16)17(22)23-11-12-25(6,7)8/h16H,1,9-13H2,2-8H3/t16-,20+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate?
2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 366.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (4aR,8aR)-2,2,6,6-tetramethyl-5-methylidene-4-oxo-3,7,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 53474808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).