1,4-Methanoazulen-7(1H)-one, octahydro-1,5,5,8a-tetramethyl-
PubChem CID: 106658
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| Compound Synonyms | 1,4-Methanoazulen-7(1H)-one, octahydro-1,5,5,8a-tetramethyl-, 65437-70-9, EINECS 265-776-7, DTXSID10886771, 2,2,6,10-Tetramethyltricyclo(5.4.0.06,10)undecan-4-one, Octahydro-1,5,5,8a-tetramethyl-1,4-methanoazulen-7-(1H)-one, 1,5,5,8a-tetramethyloctahydro-1,4-methanoazulen-7(1h)-one, SCHEMBL6568318, DTXCID201026091, NS00120445, 265-776-7 |
|---|---|
| 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 | CC1CCC2CC3CCC2C3C1 |
| Np Classifier Class | Aristolane sesquiterpenoids |
| Deep Smiles | O=CCCC)C)CCCC7)C)CC5)C)CC5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3CCC2C3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCC2CC3CCC2C3C1 |
| Inchi Key | BMLTXHGGEJNZIS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4-methanoazulen-7(1h)-one,octahydro-1,5,5,8a-tetramethyl- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1,4-Methanoazulen-7(1H)-one, octahydro-1,5,5,8a-tetramethyl- |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-13(2)7-10(16)8-15(4)11-5-6-14(15,3)9-12(11)13/h11-12H,5-9H2,1-4H3 |
| Smiles | CC1(CC(=O)CC2(C3C1CC2(CC3)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 Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509023