[(2S,4aS,5R,6R,8aS)-5-hydroxy-1,1,4a,6-tetramethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID: 72375238
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| Compound Synonyms | CHEMBL2436611 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4aS,5R,6R,8aS)-5-hydroxy-1,1,4a,6-tetramethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEEPSVTWQNEWST-NDOLZWLNSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.433 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.65 |
| Compound Name | [(2S,4aS,5R,6R,8aS)-5-hydroxy-1,1,4a,6-tetramethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4145558000000005 |
| Inchi | InChI=1S/C22H34O5/c1-14-6-7-17-20(3,4)18(27-15(2)23)9-11-21(17,5)22(14,25)12-8-16-10-13-26-19(16)24/h10,14,17-18,25H,6-9,11-13H2,1-5H3/t14-,17+,18+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CC[C@@H](C2(C)C)OC(=O)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