10-Hydroxy-6,10-epoxy-7(14)-isodaucane
PubChem CID: 91750030
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| Compound Synonyms | ISDUGTJYWDYHCV-QQBWVZERSA-N, 10-Hydroxy-6,10-epoxy-7(14)-isodaucane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC21 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | CCCCC[C@]C5COC5O)CCC6C))))))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2OC(C1)C1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1CC2OC(C1)C1CCCC21 |
| Inchi Key | ISDUGTJYWDYHCV-QQBWVZERSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 10-hydroxy-6,10-epoxy-7(14)-isodaucane |
| Esol Class | Soluble |
| Functional Groups | COC(C)(C)O |
| Compound Name | 10-Hydroxy-6,10-epoxy-7(14)-isodaucane |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-9(2)11-6-7-14(4)12(11)13-10(3)5-8-15(14,16)17-13/h9-13,16H,5-8H2,1-4H3/t10?,11-,12?,13?,14+,15?/m1/s1 |
| Smiles | CC1CCC2([C@]3(CC[C@@H](C3C1O2)C(C)C)C)O |
| 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 Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563