4-Carene, (1S,3R,6R)-(-)-
PubChem CID: 530422
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| Compound Synonyms | 4-Carene, 4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene, 29050-33-7, (+)-4-Carene, 4-Carene, (1S,3R,6R)-(-)-, 905822-22-2, UNII-PGD00V83F3, 4(5)-carene, (-)-4,7,7-Trimethylbicyclo(4.1.0)hept-2-ene, PGD00V83F3, (1S,3R)-(Z)-4-carene, (1S,3S)-(E)-4-carene, Bicyclo(4.1.0)hept-2-ene, 4,7,7-trimethyl-, (-)-, CHEBI:89934, DTXSID80871119, DB-009809, DB-071478, DB-071479, NS00113925, 4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene #, EN300-188036, Q27162117 |
|---|---|
| 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 | CCC=CCCC6)C3C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Description | (+)-4-carene is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-4-carene can be found in rosemary, which makes (+)-4-carene a potential biomarker for the consumption of this food product (+)-4-carene can be found primarily in urine. |
| Scaffold Graph Node Level | C1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.834 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.151 |
| Synonyms | delta-4-carene, delta4-carene |
| Esol Class | Soluble |
| Functional Groups | CC=CC |
| Compound Name | 4-Carene, (1S,3R,6R)-(-)- |
| 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 |
| Smiles | CC1CC2C(C2(C)C)C=C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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