(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
PubChem CID: 162982824
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYBYAPRLUIGWLI-DSRCVFDASA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.015 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.859 |
| Compound Name | (4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8574629999999996 |
| Inchi | InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]3[C@H]1CCC(=C3)COC(=O)O2)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients