4-[(E)-2-[(4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
PubChem CID: 52947382
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| Compound Synonyms | CHEMBL1288213 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(E)-2-[(4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJJYJDWULCXJIR-PABVWMCVSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.104 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.242 |
| Compound Name | 4-[(E)-2-[(4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.012028800000001 |
| Inchi | InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/b7-6+/t14?,16?,17-,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@](C1/C=C/C3=CC(OC3=O)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all