Humulene diepoxide A
PubChem CID: 91750742
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| Compound Synonyms | Humulene diepoxide A, (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene, (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo(10.1.0.04,6)tridec-8-ene, CHEBI:173724, 118899-63-1 |
|---|---|
| Topological Polar Surface Area | 25.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,8E,12R)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFBUQKAQYQDEOE-BADLRYISSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.461 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.846 |
| Compound Name | Humulene diepoxide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3277009999999994 |
| Inchi | InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12+,14?,15?/m0/s1 |
| Smiles | CC\1(C[C@@H]2C(O2)(CC[C@H]3C(O3)(C/C=C1)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all