(6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one
PubChem CID: 5320015
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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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CC=CC)CC=C6)C=C[C@H]C6)CC)C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC=CC2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKYFDKNMHUSVIH-KEKZHRQWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.809 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.022 |
| Synonyms | nardostachone |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C=C(C=CC)C1 |
| Compound Name | (6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2509088 |
| Inchi | InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-8,10,12H,9H2,1-4H3/t12-,15?/m1/s1 |
| Smiles | CC1=CC(=O)C=C2C1(C[C@@H](C=C2)C(C)C)C |
| Nring | 5.0 |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all