ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate

C22H42O4Si — CID 101428154

IUPACethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCCCCOC1CC(C(=O)OCC)C2(O[Si](C)(C)C(C)(C)C)CCCCC12
InChIInChI=1S/C22H42O4Si/c1-8-10-15-25-19-16-18(20(23)24-9-2)22(14-12-11-13-17(19)22)26-27(6,7)21(3,4)5/h17-19H,8-16H2,1-7H3
InChIKeyUOALIPQZXAVSPQ-UHFFFAOYSA-N
MW398.66 g/mol
LogP5.71
Rot. Bonds8

About ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate

ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (PubChem CID 101428154) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
PubChem CID101428154
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Nameethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCCCCOC1CC(C(=O)OCC)C2(O[Si](C)(C)C(C)(C)C)CCCCC12
InChIInChI=1S/C22H42O4Si/c1-8-10-15-25-19-16-18(20(23)24-9-2)22(14-12-11-13-17(19)22)26-27(6,7)21(3,4)5/h17-19H,8-16H2,1-7H3
InChIKeyUOALIPQZXAVSPQ-UHFFFAOYSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The IUPAC name of ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (CID 101428154) is ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The canonical SMILES for ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is CCCCOC1CC(C(=O)OCC)C2(O[Si](C)(C)C(C)(C)C)CCCCC12.
What is the InChIKey of ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The InChIKey is UOALIPQZXAVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-10-15-25-19-16-18(20(23)24-9-2)22(14-12-11-13-17(19)22)26-27(6,7)21(3,4)5/h17-19H,8-16H2,1-7H3.
What are the key properties of ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate has a molecular weight of 398.66 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-7a-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is sourced from PubChem (CID 101428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).