(3R,3aR,7S,8aS)-3,6,8,8-Tetramethyl-4,7,8,8a-tetrahydro-1H-3a,7-methanoazulen-2(3H)-one
PubChem CID: 73802830
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| Compound Synonyms | 2-epi-.alpha.-Cedren-3-one, QGZLQHVSALKXDZ-UHFFFAOYSA-N, (-)-2-epi-.alpha.-Cedren-3-one, (3R,3aR,7S,8aS)-3,6,8,8-Tetramethyl-4,7,8,8a-tetrahydro-1H-3a,7-methanoazulen-2(3H)-one, 1H-3a,7-Methanoazulen-2(3H)-one, 4,7,8,8a-tetrahydro-3,6,8,8-tetramethyl-, (3R,3aR,7S,8aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC2(C1)C3 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | O=CCCCC5C))CC=CCC7C)C))C6))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCCC2(C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CC2CC3C=CCC2(C1)C3 |
| Inchi Key | QGZLQHVSALKXDZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-epi-α-cedren-3-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | (3R,3aR,7S,8aS)-3,6,8,8-Tetramethyl-4,7,8,8a-tetrahydro-1H-3a,7-methanoazulen-2(3H)-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| 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/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-11,13H,6-8H2,1-4H3 |
| Smiles | CC1C(=O)CC2C13CC=C(C(C3)C2(C)C)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