7Alpha-Chloro-,Dihydrocinnamosmolide
PubChem CID: 14563815
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| Compound Synonyms | 7alpha-Chloro-,dihydrocinnamosmolide, ((4S,5S,5aS,9aS)-4-chloro-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo(e)(2)benzofuran-5-yl) acetate, [(4S,5S,5aS,9aS)-4-chloro-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate, CHEMBL274510 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,5S,5aS,9aS)-4-chloro-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H23ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSZWKJIFSQDWII-QDEZUTFSSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.218 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.678 |
| Compound Name | 7Alpha-Chloro-,Dihydrocinnamosmolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.128 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8636839999999997 |
| Inchi | InChI=1S/C17H23ClO4/c1-9(19)22-13-12(18)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C2=C(COC2=O)[C@@]3([C@@H]1C(CCC3)(C)C)C)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all