(7aR)-6-allyl-7a-(3-methylbut-2-enyl)-1,3-benzodioxol-5-one
PubChem CID: 16721104
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| Compound Synonyms | (-)-Illicinone A, (7aR)-6-allyl-7a-(3-methylbut-2-enyl)-1,3-benzodioxol-5-one, 1,3-Benzodioxol-5(7aH)-one, 7a-(3-methyl-2-butenyl)-6-(2-propenyl)-, (7aR)- |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aR)-7a-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYDFLFGNHKORKL-OAHLLOKOSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.231 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.54 |
| Compound Name | (7aR)-6-allyl-7a-(3-methylbut-2-enyl)-1,3-benzodioxol-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9615972 |
| Inchi | InChI=1S/C15H18O3/c1-4-5-12-9-15(7-6-11(2)3)14(8-13(12)16)17-10-18-15/h4,6,8-9H,1,5,7,10H2,2-3H3/t15-/m1/s1 |
| Smiles | CC(=CC[C@@]12C=C(C(=O)C=C1OCO2)CC=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients