(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

C25H32O4Se — CID 177404405

IUPAC(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
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
InChIKeyOUNJEXSMLFUVAG-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.23
Rot. Bonds5

About (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

(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 (PubChem CID 177404405) has the molecular formula C25H32O4Se and a molecular weight of 475.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177404405
Molecular FormulaC25H32O4Se
Molecular Weight475.49 g/mol
Exact Mass476.15
IUPAC Name(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
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
InChIKeyOUNJEXSMLFUVAG-UHFFFAOYSA-N
XLogP3.23
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C(/[Se+]=C1/C2(Cc3ccccc3C2)C2CCC1(C)C2(C)C)=C(\[O-])OCC.
What is the InChIKey of (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?
The InChIKey is OUNJEXSMLFUVAG-UHFFFAOYSA-N. 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.
What are the key properties of (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?
(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 has a molecular weight of 475.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177404405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).