(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione

C14H14O6 — CID 44552364

IUPAC(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione
SMILESCCC1CCC2=C/C(=C\C3OC(=O)C(O)=C3O1)C(=O)O2
InChIInChI=1S/C14H14O6/c1-2-8-3-4-9-5-7(13(16)19-9)6-10-12(18-8)11(15)14(17)20-10/h5-6,8,10,15H,2-4H2,1H3/b7-6+
InChIKeyPBBYQWTYAXKUGV-VOTSOKGWSA-N
MW278.26 g/mol
LogP1.64
Rot. Bonds1

About (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione

(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione (PubChem CID 44552364) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione.

Molecular Properties

Compound Name(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione
PubChem CID44552364
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione
SMILESCCC1CCC2=C/C(=C\C3OC(=O)C(O)=C3O1)C(=O)O2
InChIInChI=1S/C14H14O6/c1-2-8-3-4-9-5-7(13(16)19-9)6-10-12(18-8)11(15)14(17)20-10/h5-6,8,10,15H,2-4H2,1H3/b7-6+
InChIKeyPBBYQWTYAXKUGV-VOTSOKGWSA-N
XLogP1.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione?
The IUPAC name of (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione (CID 44552364) is (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione.
What is the SMILES notation for (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione?
The canonical SMILES for (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione is CCC1CCC2=C/C(=C\C3OC(=O)C(O)=C3O1)C(=O)O2.
What is the InChIKey of (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione?
The InChIKey is PBBYQWTYAXKUGV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14O6/c1-2-8-3-4-9-5-7(13(16)19-9)6-10-12(18-8)11(15)14(17)20-10/h5-6,8,10,15H,2-4H2,1H3/b7-6+.
What are the key properties of (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione?
(1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione has a molecular weight of 278.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-9-ethyl-6-hydroxy-4,8,13-trioxatricyclo[10.2.1.03,7]pentadeca-1,6,12(15)-triene-5,14-dione is sourced from PubChem (CID 44552364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).