beta-Agarofuran
PubChem CID: 6431303
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| Compound Synonyms | .beta.-Agarofuran, beta-Agarofuran, (1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo(7.2.1.01,6)dodecane, (1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo[7.2.1.01,6]dodecane, 6040-08-0 |
|---|---|
| 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, Eremophilane sesquiterpenoids, Eudesmane sesquiterpenoids |
| Deep Smiles | CCC)O[C@]C[C@H]5CCC6C)CCC=C%10 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC(CCC2C1)CO3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CC23CC(CCC2CC1)CO3 |
| Inchi Key | IEZDOTGOEOFYHV-AODWJNRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | β-agarofurans |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC |
| Compound Name | beta-Agarofuran |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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 |
| Inchi | InChI=1S/C14H22O/c1-12(2)11-6-9-13(3)7-4-5-8-14(13,10-11)15-12/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13?,14-/m1/s1 |
| Smiles | CC1([C@@H]2CCC3(CCC=C[C@]3(C2)O1)C)C |
| 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 Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172360818