(1S,6S,9S,10S)-10-hydroxy-2,2,10-trimethyl-8-oxatricyclo[7.3.1.01,6]tridec-11-ene-4,7-dione
PubChem CID: 21589283
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,6S,9S,10S)-10-hydroxy-2,2,10-trimethyl-8-oxatricyclo[7.3.1.01,6]tridec-11-ene-4,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGBFMWSWMPOYEU-FDRIWYBQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.133 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.774 |
| Compound Name | (1S,6S,9S,10S)-10-hydroxy-2,2,10-trimethyl-8-oxatricyclo[7.3.1.01,6]tridec-11-ene-4,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0835901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-13(2)7-9(16)6-10-12(17)19-11-8-15(10,13)5-4-14(11,3)18/h4-5,10-11,18H,6-8H2,1-3H3/t10-,11+,14+,15-/m1/s1 |
| Smiles | C[C@@]1(C=C[C@@]23C[C@@H]1OC(=O)[C@H]2CC(=O)CC3(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients