1-[(1S,3aR,7aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one
PubChem CID: 15241195
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| 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 | C1CCC2CCCC2C1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=C[C@@][C@H]CC6))[C@H]CC5))C)))C=O)CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(1S,3aR,7aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CCCC2CC1 |
| Inchi Key | NUTDFMLLZCEHML-GUTXKFCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | indipone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC(C)=O |
| Compound Name | 1-[(1S,3aR,7aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@H]1CCC(=C2)C)C(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644076 - 6. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699388 - 7. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698961