Cadina-4,10(15)-dien-3-one
PubChem CID: 56842265
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| Compound Synonyms | Cadina-4,10(15)-dien-3-one, (4aS-(4aalpha,5alpha,8abeta))-4a,5,6,7,8,8a-Hexahydro-3-methyl-8-methylene-5-(1-methylethyl)-2(1H)-naphthalenone, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-methyl-8-methylene-5-(1-methylethyl)-, (4aS-(4aalpha,5alpha,8abeta))-, 39765-72-5 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUTSKAAVYUOEQA-MGPQQGTHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.935 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.722 |
| Compound Name | Cadina-4,10(15)-dien-3-one |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.263408 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13-,14-/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@H](CCC(=C)[C@H]2CC1=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients