Botryosphaerihydrofuran
PubChem CID: 44605288
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Botryosphaerihydrofuran, (1R,3R,4R,9R,12R)-3,4,12-trimethyl-10,13-dioxatetracyclo[7.3.1.01,9.03,7]trideca-5,7-diene, (1R,3R,4R,9R,12R)-3,4,12-trimethyl-10,13-dioxatetracyclo(7.3.1.01,9.03,7)trideca-5,7-diene, CHEBI:215782 |
|---|---|
| Topological Polar Surface Area | 21.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4R,9R,12R)-3,4,12-trimethyl-10,13-dioxatetracyclo[7.3.1.01,9.03,7]trideca-5,7-diene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQKUUJCVSOPQBP-OMRXRXQOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.947 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.785 |
| Compound Name | Botryosphaerihydrofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5794352 |
| Inchi | InChI=1S/C14H18O2/c1-9-4-5-11-6-14-13(16-14,8-12(9,11)3)10(2)7-15-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10-,12-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1CO[C@@]23[C@@]1(O2)C[C@@]4([C@@H](C=CC4=C3)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients