[(1S,4S,5S,5aS,9aS,9bR)-1,4-diacetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl] acetate
PubChem CID: 100987099
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4S,5S,5aS,9aS,9bR)-1,4-diacetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTYXHDXCRDQTDU-FBGLYXIBSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.559 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.402 |
| Compound Name | [(1S,4S,5S,5aS,9aS,9bR)-1,4-diacetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8741768000000008 |
| Inchi | InChI=1S/C21H30O7/c1-11(22)26-16-14-10-25-19(28-13(3)24)15(14)21(6)9-7-8-20(4,5)18(21)17(16)27-12(2)23/h10,15-19H,7-9H2,1-6H3/t15-,16+,17-,18+,19+,21-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C2=CO[C@H]([C@@H]2[C@@]3([C@@H]1C(CCC3)(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Bejolghota (Plant) Rel Props:Source_db:cmaup_ingredients