(4aR,5S,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 101482731
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| Compound Synonyms | CHEMBL3609349 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | BWOFLNFAFOQHRS-YXRJLALLSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (4aR,5S,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,5S,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.6849831999999996 |
| Inchi | InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14+,15+/m1/s1 |
| Smiles | CC1=C2C[C@H]3[C@@](CC[C@H]([C@@]3(C[C@@]2(OC1=O)O)C)O)(C)O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients