(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate

C22H28O2Se — CID 177436374

IUPAC(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate
SMILESCCO/C([O-])=C/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C22H28O2Se/c1-5-24-18(23)14-25-19-21(4)11-10-17(20(21,2)3)22(19)12-15-8-6-7-9-16(15)13-22/h6-9,14,17H,5,10-13H2,1-4H3/b18-14+
InChIKeyDGAWLLCDVNCLPC-NBVRZTHBSA-N
MW403.42 g/mol
LogP3.30
Rot. Bonds3

About (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate

(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate (PubChem CID 177436374) has the molecular formula C22H28O2Se and a molecular weight of 403.42 g/mol. Its IUPAC name is (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate.

Molecular Properties

Compound Name(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate
PubChem CID177436374
Molecular FormulaC22H28O2Se
Molecular Weight403.42 g/mol
Exact Mass404.13
IUPAC Name(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate
SMILESCCO/C([O-])=C/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C
InChIInChI=1S/C22H28O2Se/c1-5-24-18(23)14-25-19-21(4)11-10-17(20(21,2)3)22(19)12-15-8-6-7-9-16(15)13-22/h6-9,14,17H,5,10-13H2,1-4H3/b18-14+
InChIKeyDGAWLLCDVNCLPC-NBVRZTHBSA-N
XLogP3.30
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate?
The IUPAC name of (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate (CID 177436374) is (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate.
What is the SMILES notation for (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate?
The canonical SMILES for (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate is CCO/C([O-])=C/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C.
What is the InChIKey of (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate?
The InChIKey is DGAWLLCDVNCLPC-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H28O2Se/c1-5-24-18(23)14-25-19-21(4)11-10-17(20(21,2)3)22(19)12-15-8-6-7-9-16(15)13-22/h6-9,14,17H,5,10-13H2,1-4H3/b18-14+.
What are the key properties of (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate?
(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate has a molecular weight of 403.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate is sourced from PubChem (CID 177436374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).