(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
PubChem CID: 25016669
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL477570 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGIQZZAVYBCVDN-ZFVXVEAMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.37 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.345 |
| Compound Name | (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9323902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-19-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C(=C(COO2)C)[C@@H]3[C@H]1CC(=O)C(=C3)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all