4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 71492248
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| Compound Synonyms | CHEMBL2431872, SCHEMBL15801517, 4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBDXCUYKDIXPFD-MWHZBGGUSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.862 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.229 |
| Compound Name | 4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6718326 |
| Inchi | InChI=1S/C20H32O3/c1-14-6-7-16-18(2,3)10-5-11-19(16,4)20(14,22)12-8-15-9-13-23-17(15)21/h9,14,16,22H,5-8,10-13H2,1-4H3/t14-,16+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all