(1S,4S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
PubChem CID: 163187744
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWWKELQVGKIHDR-IPRDCCECSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.838 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.967 |
| Compound Name | (1S,4S,6S,8S,10S,11E,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6498499999999998 |
| Inchi | InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2+/t6-,8+,9-,10+,12-,13+/m1/s1 |
| Smiles | C/C=C/1\[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)O[C@@H](C4)O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients