diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C21H34O5Si — CID 101364490

IUPACdiethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCCC1(C)C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=C([Si](C)(C)C)O1
InChIInChI=1S/C21H34O5Si/c1-8-11-20(4)12-15-13-21(18(22)24-9-2,19(23)25-10-3)14-16(15)17(26-20)27(5,6)7/h12H,8-11,13-14H2,1-7H3
InChIKeyOOQJXYNFMHYTKH-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.54
Rot. Bonds7

About diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 101364490) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID101364490
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namediethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCCCC1(C)C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=C([Si](C)(C)C)O1
InChIInChI=1S/C21H34O5Si/c1-8-11-20(4)12-15-13-21(18(22)24-9-2,19(23)25-10-3)14-16(15)17(26-20)27(5,6)7/h12H,8-11,13-14H2,1-7H3
InChIKeyOOQJXYNFMHYTKH-UHFFFAOYSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.54
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

Dimethyl 1-methyl-3-oxo-4-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135063180
Dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135068325
dimethyl (3E,4Z)-3-(2-methoxy-2-oxoethylidene)-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11036349
dimethyl (3Z,4E)-3-(triethylsilylmethylidene)-4-(2-triethylsilyloxypropylidene)cyclopentane-1,1-dicarboxylate
CID 11730567
Dimethyl 4-methyl-3-oxo-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11439163
dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate
CID 46872535
Dimethyl 3,3-dimethyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101364484
dimethyl (3E,4E)-3-(2-methoxy-2-oxoethylidene)-4-(triethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 102573014
dimethyl (3E,4E)-3-(triethylsilylmethylidene)-4-(2-triethylsilyloxypropylidene)cyclopentane-1,1-dicarboxylate
CID 102573015

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 101364490) is diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is CCCC1(C)C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=C([Si](C)(C)C)O1.
What is the InChIKey of diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is OOQJXYNFMHYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-8-11-20(4)12-15-13-21(18(22)24-9-2,19(23)25-10-3)14-16(15)17(26-20)27(5,6)7/h12H,8-11,13-14H2,1-7H3.
What are the key properties of diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 101364490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).