1,2-Dihydro-alpha-santonin
PubChem CID: 3082131
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| Compound Synonyms | 1,2-Dihydro-alpha-santonin, dihydrosantonin, 18409-93-3, (+)-dihydro-alpha-santonin, (+)-1,2-dihydro-alpha-santonin, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione, (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione, CHEBI:16850, TYHGCPJCCQBRMP-BOCCBSBMSA-, DTXSID90939794, C02771, Q27102109, 3,5a,9-Trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dionato, InChI=1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1, Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,6,7,9b-hexahydro-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9bbeta))- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYHGCPJCCQBRMP-BOCCBSBMSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.043 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.364 |
| Compound Name | 1,2-Dihydro-alpha-santonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6962963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3(CCC(=O)C(=C3[C@H]2OC1=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