(1S,6S,7R,9S,12S)-9-hydroxy-3,7-dimethyl-12-propan-2-yl-10,11-dioxatricyclo[7.2.1.01,6]dodec-2-en-4-one
PubChem CID: 25197415
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,7R,9S,12S)-9-hydroxy-3,7-dimethyl-12-propan-2-yl-10,11-dioxatricyclo[7.2.1.01,6]dodec-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSVCGCOGCNUDIK-BUNRJADRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.571 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.153 |
| Compound Name | (1S,6S,7R,9S,12S)-9-hydroxy-3,7-dimethyl-12-propan-2-yl-10,11-dioxatricyclo[7.2.1.01,6]dodec-2-en-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7167893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-8(2)13-14-6-10(4)12(16)5-11(14)9(3)7-15(13,17)19-18-14/h6,8-9,11,13,17H,5,7H2,1-4H3/t9-,11+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@@]3([C@H]1CC(=O)C(=C3)C)OO2)C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients