3-Thujopsanone
PubChem CID: 13893399
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| Compound Synonyms | 3-Thujopsanone, (-)-Thujopsanone, 25966-79-4, EINECS 247-381-1, Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-, DTXSID70885321, Cyclopropa(d)naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-, DTXSID101027941, SCHEMBL20024360, DTXCID701024707, DTXCID701513508, Q67879579, (1AS-(1aalpha,2alpha,4abeta,8aR*))-octahydro-2,4a,8,8-tetramethylcyclopropa(d)naphthalen-3(1H)-one |
|---|---|
| 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 | CC1CC2CCCCC23CC3C1 |
| Np Classifier Class | Thujopsane sesquiterpenoids |
| Deep Smiles | O=CC[C@]C)CCCC[C@]6[C@H][C@@H]%10C))C3)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC23CC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC23CC3C1 |
| Inchi Key | LFWRAJWJODKLTN-GVARAGBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-thujopsanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Thujopsanone |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)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 Aloysia Gratissima (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1690 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 5. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596