alpha-Duprezianene
PubChem CID: 91749682
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| Compound Synonyms | .alpha.-Duprezianene, (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo(5.2.2.01,5)undec-8-ene, (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.2.2.01,5]undec-8-ene, alpha-Duprezianene, 79801-29-9 |
|---|---|
| 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 | C1CC2CC3CCC2(C1)CC3 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CC=C[C@@]CC[C@@H]6CC6CC[C@H]9C)))))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CC2CC3CCC2(C1)CC3 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,7S)-2,6,6,8-tetramethyltricyclo[5.2.2.01,5]undec-8-ene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC23CCCC2CC1CC3 |
| Inchi Key | RXIZECQHNGXURN-RLCAUIQDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | α-duprezianene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC |
| Compound Name | alpha-Duprezianene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| 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/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@]13CC[C@H](C2(C)C)C(=C3)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 Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001