5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one

C15H20O3 — CID 163232777

IUPAC5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
SMILESC=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12
InChIInChI=1S/C15H20O3/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15/h10,13,15H,2-8H2,1H3
InChIKeyITDJBWCPCLHLEE-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

About 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one

5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one (PubChem CID 163232777) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one.

Molecular Properties

Compound Name5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
PubChem CID163232777
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
SMILESC=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12
InChIInChI=1S/C15H20O3/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15/h10,13,15H,2-8H2,1H3
InChIKeyITDJBWCPCLHLEE-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The IUPAC name of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one (CID 163232777) is 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one.
What is the SMILES notation for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The canonical SMILES for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one is C=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12.
What is the InChIKey of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
The InChIKey is ITDJBWCPCLHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15/h10,13,15H,2-8H2,1H3.
What are the key properties of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one?
5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one is sourced from PubChem (CID 163232777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).