(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID: 162911979
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFSMXLMQRWMHON-RVEJDSBJSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.132 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.532 |
| Compound Name | (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7327916000000005 |
| Inchi | InChI=1S/C21H24O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 |
| Smiles | CCCCCC(=O)[C@@H]1[C@H]2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Flammeus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:cmaup_ingredients