[(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one
PubChem CID: 11747425
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| Compound Synonyms | 75412-95-2, [(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one, (1(10)E,2R*,4R*)-2-Methoxy-8,12-epoxygermacra-1(10),7,11-trien-6-one, (6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one, rel-(1S,2S,3R,4S)-1,2-Epoxy-3-methoxyfuranogermacr-10(15)-en-6-one, HY-N8127, AKOS040760169, FS-8297, CS-0140174 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C16H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUFDIKOOORFASQ-WCXSNEHCSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 1.0 |
| Compound Name | [(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.302600642105263 |
| Inchi | InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](/C=C(/CC2=C(C(=CO2)C)C(=O)C1)\C)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients