ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate

C22H28O2Se — CID 102216952

IUPACethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate
SMILESC=C1C(C)(C)C2CCC1([Se]CC(=O)OCC)C21Cc2ccccc2C1
InChIInChI=1S/C22H28O2Se/c1-5-24-19(23)14-25-22-11-10-18(20(3,4)15(22)2)21(22)12-16-8-6-7-9-17(16)13-21/h6-9,18H,2,5,10-14H2,1,3-4H3
InChIKeyCIQHNWIOFWCTPB-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.62
Rot. Bonds4

About ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate

ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate (PubChem CID 102216952) has the molecular formula C22H28O2Se and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate.

Molecular Properties

Compound Nameethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate
PubChem CID102216952
Molecular FormulaC22H28O2Se
Molecular Weight403.42 g/mol
Exact Mass404.13
IUPAC Nameethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate
SMILESC=C1C(C)(C)C2CCC1([Se]CC(=O)OCC)C21Cc2ccccc2C1
InChIInChI=1S/C22H28O2Se/c1-5-24-19(23)14-25-22-11-10-18(20(3,4)15(22)2)21(22)12-16-8-6-7-9-17(16)13-21/h6-9,18H,2,5,10-14H2,1,3-4H3
InChIKeyCIQHNWIOFWCTPB-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate?
The IUPAC name of ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate (CID 102216952) is ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate.
What is the SMILES notation for ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate?
The canonical SMILES for ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate is C=C1C(C)(C)C2CCC1([Se]CC(=O)OCC)C21Cc2ccccc2C1.
What is the InChIKey of ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate?
The InChIKey is CIQHNWIOFWCTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2Se/c1-5-24-19(23)14-25-22-11-10-18(20(3,4)15(22)2)21(22)12-16-8-6-7-9-17(16)13-21/h6-9,18H,2,5,10-14H2,1,3-4H3.
What are the key properties of ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate?
ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate has a molecular weight of 403.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate is sourced from PubChem (CID 102216952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).