(2r,4As)-4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID: 101637393
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2r,4as)-4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
|---|---|
| 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)[C@@H]CC[C@]C=CCCC6))))C6))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4aS)-4a-methyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | NRAQHNWGSYHACF-OCCSQVGLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (2r,4as)4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | (2r,4As)-4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
| Exact Mass | 190.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 190.32 |
| 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 |
| Inchi | InChI=1S/C14H22/c1-11(2)12-7-9-14(3)8-5-4-6-13(14)10-12/h6,12H,1,4-5,7-10H2,2-3H3/t12-,14+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2(CCCC=C2C1)C |
| 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:ISBN:9788185042145