Sesquicarene
PubChem CID: 11074502
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| Compound Synonyms | Sesquicarene, 20479-23-6, (-)-Sesquicarene, UNII-D809DOS894, D809DOS894, 2-Norcarene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-, Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-penten-1-yl)-, (1R,6S,7R)-, Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-, (1R,6S,7R)-, Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-, (1R-(1alpha,6alpha,7alpha))-, (1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene, CHEBI:80901, DTXSID00942653, LMPR0103070001, DB-299463, C17065, Q27151399, 3,7-DIMETHYL-7-(4-METHYLPENT-3-EN-1-YL)BICYCLO[4.1.0]HEPT-2-ENE, (1R,6s,7r)-3,7-dimethyl -7-(4-methyl -3-pentenyl )bicyclo[4.1.0]hepta-2-ene, BICYCLO(4.1.0)HEPT-2-ENE, 3,7-DIMETHYL-7-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,6.ALPHA.,7.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZOWOHKNFKJFFD-RRFJBIMHSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.156 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.659 |
| Compound Name | Sesquicarene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9456134000000005 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]([C@@]2(C)CCC=C(C)C)CC1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all