rel-(1R,2S,5R,6R,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol
PubChem CID: 121596197
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| Compound Synonyms | Homalomenol C, (-)-homalomenol C, CHEBI:132870, rel-(1R,2S,5R,6R,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C1CCCC21 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@][C@@H]5[C@H]O[C@]5O)CC[C@@]6C)O))))))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2OC(C1)C1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,5R,6R,7R,8R)-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane-1,8-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O3 |
| Scaffold Graph Node Bond Level | C1CC2OC(C1)C1CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHUDRGOPTAAHRB-ARSDKDGVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.812 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.076 |
| Synonyms | homalomenol c |
| Esol Class | Soluble |
| Functional Groups | CO, C[C@@](C)(O)OC |
| Compound Name | rel-(1R,2S,5R,6R,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| 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 |
| Esol | -2.888294 |
| Inchi | InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@](CC[C@]2(O3)O)(C)O)C |
| Nring | 3.0 |
| 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 Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Farinosa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chimonanthus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Indica (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Homalomena Aromatica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all