(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
PubChem CID: 5320214
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCC12C3 |
| Np Classifier Class | Agarofuran sesquiterpenoids |
| Deep Smiles | O=CCCCC[C@]6C[C@H]CO5)C)C))CC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3COC12C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3COC12C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZGANJGCMJYOEK-QQMGMQKYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.2 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.309 |
| Synonyms | nor-ketoagarofuran |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC |
| Compound Name | (1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6989336 |
| Inchi | InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13?,14+/m1/s1 |
| Smiles | CC1([C@@H]2CCC3(CCCC(=O)[C@]3(C2)O1)C)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 Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698252 - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 3. Outgoing r'ship
FOUND_INto/from Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients