(1R,2R,8S,10S)-10-hydroxy-2,6,6-trimethyltricyclo[6.2.1.01,5]undecan-7-one
PubChem CID: 91747434
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| Compound Synonyms | ZPXYQKMXCQAADS-NOWNGZSWSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC23CCC1C3 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@@H]C[C@]5[C@H]C)CCC5CC9=O))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CCCC23CCC1C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,8S,10S)-10-hydroxy-2,6,6-trimethyltricyclo[6.2.1.01,5]undecan-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC23CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPXYQKMXCQAADS-URSAFCLMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.881 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.496 |
| Synonyms | calamenone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (1R,2R,8S,10S)-10-hydroxy-2,6,6-trimethyltricyclo[6.2.1.01,5]undecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8186336 |
| Inchi | InChI=1S/C14H22O2/c1-8-4-5-10-13(2,3)12(16)9-6-11(15)14(8,10)7-9/h8-11,15H,4-7H2,1-3H3/t8-,9-,10?,11+,14-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@]13C[C@@H](C[C@@H]3O)C(=O)C2(C)C |
| Nring | 0.0 |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788172362133