(2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene
PubChem CID: 73015594
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,4,11-Eudesmatriene, Eudesma-2,4,11-triene, LGRISOGTKBAJPA-UHFFFAOYSA-N, (2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene, Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aS)-, Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)CCCCC=CC)C=CC6))))C6))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-naphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGRISOGTKBAJPA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -5.059 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.277 |
| Synonyms | eudesma-2,4,11-triene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=C(C)CCC=C1 |
| Compound Name | (2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9328142 |
| Inchi | InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3 |
| Smiles | CC1=C2CC(CCC2(CC=C1)C)C(=C)C |
| Nring | 2.0 |
| 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 Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699418 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all