(1R,4S,7S,10R)-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-10-ol
PubChem CID: 162867089
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,7S,10R)-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-10-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITMQWRKFGMSYNO-FDEJFUCISA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,4S,7S,10R)-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodec-5-en-10-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7732947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-13(2,17)10-4-7-15-9-18-14(3,11(15)8-10)6-5-12(15)16/h8,10,12,16-17H,4-7,9H2,1-3H3/t10-,12+,14-,15-/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@]3(C1=C[C@H](CC3)C(C)(C)O)CO2)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients