(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium

C25H33O4Se+ — CID 177404406

IUPAC(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
SMILESCCOC(=O)C(/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C)=C(O)OCC
InChIInChI=1S/C25H32O4Se/c1-6-28-20(26)19(21(27)29-7-2)30-22-24(5)13-12-18(23(24,3)4)25(22)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3/p+1
InChIKeyOUNJEXSMLFUVAG-UHFFFAOYSA-O
MW476.50 g/mol
LogP4.43
Rot. Bonds5

About (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium

(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium (PubChem CID 177404406) has the molecular formula C25H33O4Se+ and a molecular weight of 476.50 g/mol. Its IUPAC name is (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium.

Molecular Properties

Compound Name(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
PubChem CID177404406
Molecular FormulaC25H33O4Se+
Molecular Weight476.50 g/mol
Exact Mass477.15
IUPAC Name(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
SMILESCCOC(=O)C(/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C)=C(O)OCC
InChIInChI=1S/C25H32O4Se/c1-6-28-20(26)19(21(27)29-7-2)30-22-24(5)13-12-18(23(24,3)4)25(22)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3/p+1
InChIKeyOUNJEXSMLFUVAG-UHFFFAOYSA-O
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium with MolForge

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Related Compounds

Ethyl 2-(3',3'-dimethyl-2'-methylidenespiro[1,3-dihydroindene-2,7'-bicyclo[2.2.1]heptane]-1'-yl)selanylacetate
CID 102216952
ethyl (2Z)-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)acetate
CID 102216953
Diethyl 2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)propanedioate
CID 102216954
(Z)-1,3-diethoxy-3-oxo-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylprop-1-en-1-olate
CID 177404405
(E)-1-ethoxy-2-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selaniumylethenolate
CID 177436374
[(E)-2-ethoxy-2-hydroxyethenyl]-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium
CID 177436375

Frequently Asked Questions

What is the IUPAC name of (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The IUPAC name of (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium (CID 177404406) is (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium.
What is the SMILES notation for (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The canonical SMILES for (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium is CCOC(=O)C(/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C)=C(O)OCC.
What is the InChIKey of (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
The InChIKey is OUNJEXSMLFUVAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32O4Se/c1-6-28-20(26)19(21(27)29-7-2)30-22-24(5)13-12-18(23(24,3)4)25(22)14-16-10-8-9-11-17(16)15-25/h8-11,18H,6-7,12-15H2,1-5H3/p+1.
What are the key properties of (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium?
(1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium has a molecular weight of 476.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethoxy-1-hydroxy-3-oxoprop-1-en-2-yl)-(1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]-2'-ylidene)selanium is sourced from PubChem (CID 177404406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).