Tetrahydroactinidiolide
PubChem CID: 536454
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tetrahydroactinidiolide, 2(3H)-Benzofuranone, hexahydro-4,4,7a-trimethyl-, 16778-27-1, 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one, Hexahydro-4,4,7a-trimethyl-2-benzofuranone, 4,4,7a-trimethylhexahydrobenzofuran-2(3H)-one, CHEMBL2271636, SCHEMBL10737319, AKOS015908105, 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)-one, 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)-one #, 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-benzofuran-2-one |
|---|---|
| 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 | CC1CC2CCCCC2C1 |
| Np Classifier Class | Norlabdane diterpenoids |
| Deep Smiles | O=CCCCO5)C)CCCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGSYVKHPYSDDQD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.878 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.095 |
| Synonyms | tetrahydroactinidiolide |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Tetrahydroactinidiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5765306 |
| Inchi | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3 |
| Smiles | CC1(CCCC2(C1CC(=O)O2)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all