Caryophyllan-2,6-beta-oxide
PubChem CID: 6428086
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| Compound Synonyms | caryophyllan-2,6-.beta.-oxide, NMNXPYBXLIGRGP-PZGVLSDMSA-N |
|---|---|
| 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 | C1CC2CCC3CCC3C(C1)C2 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | CCC[C@@H]CCCC[C@H]C9)O7))CC4)C)C))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCC3C(C1)O2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8R)-3,3,6,10-tetramethyl-12-oxatricyclo[6.3.1.02,5]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC3C(C1)O2 |
| Inchi Key | NMNXPYBXLIGRGP-PZGVLSDMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | caryophyllane-2-6-β-oxide |
| Esol Class | Moderately soluble |
| Functional Groups | COC |
| Compound Name | Caryophyllan-2,6-beta-oxide |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-9-5-11-7-10(2)12-8-15(3,4)14(12)13(6-9)16-11/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12?,13+,14?/m1/s1 |
| Smiles | CC1C[C@@H]2CC(C3CC(C3[C@H](C1)O2)(C)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 Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794041