3beta-Hydroxycinnamolide
PubChem CID: 14433054
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| Compound Synonyms | 3beta-Hydroxycinnamolide, 124987-03-7, (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one, (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo(e)(2)benzofuran-3-one, 3??-Hydroxycinnamolide, CHEBI:168582, AKOS040762615, (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzouran-3-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXRHNOVSIVSFJG-JUFZMCDQSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.975 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.794 |
| Compound Name | 3beta-Hydroxycinnamolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9607956 |
| Inchi | InChI=1S/C15H22O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h4,10-12,16H,5-8H2,1-3H3/t10-,11-,12-,15+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC=C3[C@@H]2COC3=O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients