[(3S,3aS,5aR,6S,8S,9bS)-8-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
PubChem CID: 101674073
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aS,5aR,6S,8S,9bS)-8-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRNHYCBDESPWOY-BZPBRVGYSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.753 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.648 |
| Compound Name | [(3S,3aS,5aR,6S,8S,9bS)-8-hydroxy-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3318188 |
| Inchi | InChI=1S/C17H24O5/c1-8-11-5-6-17(4)13(21-10(3)18)7-12(19)9(2)14(17)15(11)22-16(8)20/h8,11-13,15,19H,5-7H2,1-4H3/t8-,11-,12-,13-,15-,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@H](C[C@@H](C(=C3[C@H]2OC1=O)C)O)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients