Guaia-1(10),11-dien-15,2-olide
PubChem CID: 529451
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| Compound Synonyms | Guaia-1(10),11-dien-15,2-olide, WNLWOLXUWFZXOF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C)C3CC(C1)CC3C2 |
| Np Classifier Class | Cadinane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | C=CCCCCC=CCCC%105))OC=O)C8C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC3CC(C2)C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyl-10-methylidene-4-oxatricyclo[5.4.1.13,11]tridec-1-en-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC3C=C(C2)C1C3 |
| Inchi Key | WNLWOLXUWFZXOF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | guaia-1(10),11-dien-15,2-olide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, COC(C)=O |
| Compound Name | Guaia-1(10),11-dien-15,2-olide |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-8-4-5-11-6-13-10(3)14(7-12(8)13)17-15(16)9(11)2/h9,11-12,14H,1,4-7H2,2-3H3 |
| Smiles | CC1C2CCC(=C)C3CC(C(=C3C2)C)OC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698252