(3R,4R,4aR,6R)-3,4a-dihydroxy-4-methyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 101324914
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Noreudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@]6C%10)O))C))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R,4aR,6R)-3,4a-dihydroxy-4-methyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2CC1 |
| Inchi Key | WTKMNNYAWXFDHL-DMTCVQMQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | oxyglutinosone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC(C)=O, CO |
| Compound Name | (3R,4R,4aR,6R)-3,4a-dihydroxy-4-methyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| 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/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3/t9-,10-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)O)O |
| 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 Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042114