alpha-Agarofuran
PubChem CID: 10857022
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| Compound Synonyms | alpha-Agarofuran, SCHEMBL17627627, (1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene |
|---|---|
| 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 | CC=CCC[C@@][C@]6C[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 | 354.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC23CC(CCC2CC1)CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLQADKTVJQXDIG-SNPRPXQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.572 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.811 |
| Synonyms | alpha-agarofuran, α-agarofuran |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | alpha-Agarofuran |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.1277071999999997 |
| Inchi | InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1 |
| Smiles | CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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