Urodiolenone
PubChem CID: 3082691
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| Compound Synonyms | Urodiolenone, 114394-01-3, (4R,4aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one, (4R-(4alpha,4aalpha,6beta(*)))-6-(1,2-Dihydroxy-1-methylethyl)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-2(3H)-naphthalenone, 6-(1,2-Dihydroxy-1-methylethyl)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-2(3H)-naphthalenone (4R-(4alpha,4aalpha,6beta(*)))-, 2(3H)-Naphthalenone, 6-(1,2-dihydroxy-1-methylethyl)-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-, (4R-(4alpha,4aalpha,6beta(*)))-, DTXSID20921344, CHEBI:174343, 6-(1,2-Dihydroxypropan-2-yl)-4,4a-dimethyl-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one |
|---|---|
| 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 | Eremophilane sesquiterpenoids |
| Deep Smiles | OC[C@@]CCCC=CC=O)C[C@H][C@@]6C%10)C))C)))))))))O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS)-6-[(2R)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2CC1 |
| Inchi Key | DJPISZPEZJGKKI-NLNMXKJXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | urodiolenone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | Urodiolenone |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| 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/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12?,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C2[C@]1(CC(CC2)[C@](C)(CO)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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