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

C22H29O2Se+ — CID 177436375

IUPAC[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
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/p+1/b18-14+
InChIKeyDGAWLLCDVNCLPC-NBVRZTHBSA-O
MW404.43 g/mol
LogP4.50
Rot. Bonds3

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

[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium (PubChem CID 177436375) has the molecular formula C22H29O2Se+ and a molecular weight of 404.43 g/mol. Its IUPAC name is [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium.

Molecular Properties

Compound Name[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
PubChem CID177436375
Molecular FormulaC22H29O2Se+
Molecular Weight404.43 g/mol
Exact Mass405.13
IUPAC Name[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
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/p+1/b18-14+
InChIKeyDGAWLLCDVNCLPC-NBVRZTHBSA-O
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
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)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The IUPAC name of [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium (CID 177436375) is [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium.
What is the SMILES notation for [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The canonical SMILES for [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium is CCO/C(O)=C/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C.
What is the InChIKey of [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The InChIKey is DGAWLLCDVNCLPC-NBVRZTHBSA-O. 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/p+1/b18-14+.
What are the key properties of [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium has a molecular weight of 404.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium is sourced from PubChem (CID 177436375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).