(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
PubChem CID: 138394739
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| Compound Synonyms | DTXSID80904936, (3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one, 936623-82-4 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVXJDQXVTHYURW-AGFYPYCWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.444 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.361 |
| Compound Name | (3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7936893999999999 |
| Inchi | InChI=1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10+,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@H]2[C@]1(CC[C@@]3(C2=C([C@@H](CC3)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients