(1aR,4aR,7aR,7bR)-1a,2,3,4,4a,5,7a,7b-Octahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop(e)azulene
PubChem CID: 15923779
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-Spathulene, 53526-64-0, (1aR,4aR,7aR,7bR)-1a,2,3,4,4a,5,7a,7b-Octahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop[e]azulene, Spathulene, beta-, (1aR,4aR,7aR,7bR)-1a,2,3,4,4a,5,7a,7b-Octahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop(e)azulene, TB6UA4EHU7, DTXSID601115098, 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,7a,7b-octahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7aR,7bR)-, 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,7a,7b-octahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1aalpha,4aalpha,7abeta,7balpha)]- |
|---|---|
| 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 | CC1CCC2CC2C2CCCC12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC2C2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aR,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C2C=CCC12 |
| Inchi Key | HDUMORZKKNOYSS-REWJHTLYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | beta-spathulene, β-spathulene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | (1aR,4aR,7aR,7bR)-1a,2,3,4,4a,5,7a,7b-Octahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop(e)azulene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3/t11-,12+,13+,14+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=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 Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699179 - 2. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279