2-((2R,4aR,8aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)acrylaldehyde
PubChem CID: 11345005
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| Compound Synonyms | .alpha.-Costal, 4586-01-0, NNWMSIPNQKPGRM-QLFBSQMISA-N, DTXSID501119754, Eudesma-3,11(13)-dien-12-al, 2-((2R,4aR,8aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)acrylaldehyde, (2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-I+/--methylene-2-naphthaleneacetaldehyde, 2-Naphthaleneacetaldehyde, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-.alpha.-methylene-, (2R,4aR,8aR)-, 2-Naphthaleneacetaldehyde, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-.alpha.-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]- |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=C)[C@@H]CC[C@@][C@@H]C6)C=CCC6)))C)))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | NNWMSIPNQKPGRM-QLFBSQMISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (+)α-costol, (-)α-costal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C=O, CC=C(C)C |
| Compound Name | 2-((2R,4aR,8aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)acrylaldehyde |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,10,13-14H,2,4,6-9H2,1,3H3/t13-,14+,15-/m1/s1 |
| Smiles | CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C=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 Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788172361792