(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 162656523
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| Compound Synonyms | CHEMBL4758008 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGDDPKLHPRMIEF-FBJNTSCYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.677 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.885 |
| Compound Name | (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6815876000000003 |
| Inchi | InChI=1S/C21H34O5/c1-13-14(7-10-21(24)11-15(25-5)26-12-21)20(4)9-6-8-19(2,3)18(20)17(23)16(13)22/h15,17-18,23-24H,6-12H2,1-5H3/t15?,17-,18+,20-,21?/m1/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CCC3(CC(OC3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients