7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-
PubChem CID: 90971
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| Compound Synonyms | 23747-14-0, 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-, 2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one, EINECS 245-859-4, 1,2,3,4,5,6-Hexahydro-1,1,5,5-tetramethyl-7H-2,4a-methanonaphthalen-7-one, DTXSID10885244, 2,2,7,7-tetramethyltricyclo(6.2.1.01,6)undec-5-en-4-one, Isolongifolen-9-one, SCHEMBL20425497, DTXCID00210723, NS00050356, 1,2,3,4,5,6-Hexahydro-1,1,5,5-tetramethyl-2,4a-methanonaphthalen-7(4aH)-one, 2,4a-Methanonaphthalen-7(4aH)-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-, (2s-cis)-, 245-859-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCC(CC2C1)C3 |
| Np Classifier Class | Longifolane sesquiterpenoids |
| Deep Smiles | O=CC=CCC)C)CCC5CC9)C)C))CC5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC23CCC(CC2C1)C3 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3CCC2(CC1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGSKOQUJWNADCQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.98 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.759 |
| Synonyms | isolongifolen-9-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C |
| Compound Name | 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4869079999999997 |
| Inchi | InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3 |
| Smiles | CC1(CC(=O)C=C2C13CCC(C3)C2(C)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 Ginseng (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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