Hispanone
PubChem CID: 10402561
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| Compound Synonyms | Hispanone, 82462-67-7, (4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one, CHEMBL4753179, (4aS,8aS)-4-(2-(furan-3-yl)ethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one, SCHEMBL13446722, HY-N8415, BDBM50553478, AKOS040761835, CS-0144125 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGCSFZBBNZMTAQ-AZUAARDMSA-N |
| Fcsp3 | 0.65 |
| Logs | -6.99 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.853 |
| Compound Name | Hispanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.778822218181817 |
| Inchi | InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=COC=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients