4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID: 51040815
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| Compound Synonyms | CHEMBL2436610 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-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 | 3.5 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATTIPSBEQLOBCO-FUCXWFLUSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.777 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.304 |
| Compound Name | 4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9205264000000004 |
| Inchi | InChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3/t13-,15+,16+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CC[C@@H](C2(C)C)O)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