(1R,4S,6S)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene
PubChem CID: 16211587
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-car-4-ene, 5208-50-4, 4-Carene, trans-(-)-, (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene, UNII-5VQ84P9UNH, 5VQ84P9UNH, 4-Carene, trans-, 4-Carene, (1S,3S,6R)-(-)-, 2TAX77JNCY, Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (1R,4S,6S)-, Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (1R-(1alpha,4alpha,6alpha))-, 93779-69-2, (1R,4S,6S)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene, UNII-2TAX77JNCY, CHEBI:87676, DTXSID801229508, Q27159821, (1S,3S)-trans-4-Carene, technical, >=85% (sum of enantiomers, GC), Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (1alpha,4alpha,6alpha)-, BICYCLO(4.1.0)HEPT-2-ENE, 4,7,7-TRIMETHYL-, (1.ALPHA.,4.ALPHA.,6.ALPHA.)-, BICYCLO(4.1.0)HEPT-2-ENE, 4,7,7-TRIMETHYL-, (1R-(1.ALPHA.,4.ALPHA.,6.ALPHA.))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | C[C@@H]C=C[C@@H][C@H]C6)C3C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16 |
| Scaffold Graph Node Bond Level | C1=CC2CC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGNSZMLHOYDATP-HLTSFMKQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+)-car-4-ene |
| Esol Class | Soluble |
| Functional Groups | CC=CC |
| Compound Name | (1R,4S,6S)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 136.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7384756 |
| Inchi | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C2(C)C)C=C1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all