2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one

C15H20O5 — CID 166739644

IUPAC2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one
SMILESC=C1CCC2(OC3OC4CC(=O)OC4C3O2)C(CC)C1
InChIInChI=1S/C15H20O5/c1-3-9-6-8(2)4-5-15(9)19-13-12-10(7-11(16)18-12)17-14(13)20-15/h9-10,12-14H,2-7H2,1H3
InChIKeyGDOAHZYYNBGQQY-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.90
Rot. Bonds1

About 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one

2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one (PubChem CID 166739644) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one.

Molecular Properties

Compound Name2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one
PubChem CID166739644
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one
SMILESC=C1CCC2(OC3OC4CC(=O)OC4C3O2)C(CC)C1
InChIInChI=1S/C15H20O5/c1-3-9-6-8(2)4-5-15(9)19-13-12-10(7-11(16)18-12)17-14(13)20-15/h9-10,12-14H,2-7H2,1H3
InChIKeyGDOAHZYYNBGQQY-UHFFFAOYSA-N
XLogP1.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one?
The IUPAC name of 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one (CID 166739644) is 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one.
What is the SMILES notation for 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one?
The canonical SMILES for 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one is C=C1CCC2(OC3OC4CC(=O)OC4C3O2)C(CC)C1.
What is the InChIKey of 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one?
The InChIKey is GDOAHZYYNBGQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-9-6-8(2)4-5-15(9)19-13-12-10(7-11(16)18-12)17-14(13)20-15/h9-10,12-14H,2-7H2,1H3.
What are the key properties of 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one?
2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one has a molecular weight of 280.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-ethyl-4'-methylidenespiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-10-one is sourced from PubChem (CID 166739644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).