tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate

C29H46O8Si — CID 11038929

IUPACtetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCCCC[Si](CCCC)(CCCC)C1C2=C(CC(C(=O)OC)=C1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C29H46O8Si/c1-8-11-14-38(15-12-9-2,16-13-10-3)24-22-19-29(27(32)36-6,28(33)37-7)18-20(22)17-21(25(30)34-4)23(24)26(31)35-5/h24H,8-19H2,1-7H3
InChIKeyPYAKASLEPICLOV-UHFFFAOYSA-N
MW550.77 g/mol
LogP5.67
Rot. Bonds14

About tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate

tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate (PubChem CID 11038929) has the molecular formula C29H46O8Si and a molecular weight of 550.77 g/mol. Its IUPAC name is tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
PubChem CID11038929
Molecular FormulaC29H46O8Si
Molecular Weight550.77 g/mol
Exact Mass550.30
IUPAC Nametetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCCCC[Si](CCCC)(CCCC)C1C2=C(CC(C(=O)OC)=C1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C29H46O8Si/c1-8-11-14-38(15-12-9-2,16-13-10-3)24-22-19-29(27(32)36-6,28(33)37-7)18-20(22)17-21(25(30)34-4)23(24)26(31)35-5/h24H,8-19H2,1-7H3
InChIKeyPYAKASLEPICLOV-UHFFFAOYSA-N
XLogP5.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

Dimethyl 2',2'-dimethyl-4-trimethylsilylspiro[1,3,4,7-tetrahydroindene-2,5'-1,3-dioxane]-5,6-dicarboxylate
CID 10431601
pentamethyl 4,5,7,8,9,10-hexahydro-1H-benzo[8]annulene-2,3,6,6,9-pentacarboxylate
CID 10863334
2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 11068928
Tetramethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
CID 13809217
methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
CID 15460074
Dimethyl 5,6-dibutyl-1,4-bis(trimethylsilyl)bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 101739681
Diethyl 2-oxo-3-trimethylsilyl-4,5,7,7a-tetrahydro-1-benzofuran-6,6-dicarboxylate
CID 102119460
dimethyl (1S,4R,7R)-1,6,7-trimethyl-5-propan-2-yl-7-trimethylsilylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 102216592
Dimethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 102255094

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The IUPAC name of tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate (CID 11038929) is tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate is CCCC[Si](CCCC)(CCCC)C1C2=C(CC(C(=O)OC)=C1C(=O)OC)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The InChIKey is PYAKASLEPICLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8Si/c1-8-11-14-38(15-12-9-2,16-13-10-3)24-22-19-29(27(32)36-6,28(33)37-7)18-20(22)17-21(25(30)34-4)23(24)26(31)35-5/h24H,8-19H2,1-7H3.
What are the key properties of tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate has a molecular weight of 550.77 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4-tributylsilyl-1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate is sourced from PubChem (CID 11038929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).