Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID80292744

Structure

InChI Key GAUPAOVCTWBVKC-WPLOAARJSA-N
Smiles C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)CC[C@H]2O
InChI
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.14
AlogP 2.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 46.53
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 7044-35-1
NORMAN SUSDAT
PubChem 257274
ChemSpider 225685.0