Dihydroagarofuran
PubChem CID: 6427117
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| Compound Synonyms | Dihydroagarofuran, Deoxybaimuxino, .beta.-Dihydroagarofuran, .beta.-dihydro-agarofuran, Dihydro-.beta.-agarofuran, .beta.-Agarofuran, dihydro-, HVAVUZLEYSAYGE-KFUGQBAVSA-N, (2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane, (3R,5aS,9R,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine, 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9R,9aS)-, 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, [3R-(3.alpha.,5a.alpha.,9.alpha.,9a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCC(CCC2C1)C3 |
| Np Classifier Class | Agarofuran sesquiterpenoids, Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@H]CCC[C@]C6C[C@@H]CO5)C)C))CC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC(CCC2C1)CO3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC23CC(CCC2C1)CO3 |
| Inchi Key | HVAVUZLEYSAYGE-KFUGQBAVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | beta-dihydroagarofuran, β-dihydro-agarofuran, β-dihydroagarofuran |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Dihydroagarofuran |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2(C13C[C@H](CC2)C(O3)(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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