Igalan
PubChem CID: 14038398
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| Compound Synonyms | Igalan, 1,3,11(13)-elematriene-8beta,12-olide, CHEBI:66068, (3aR,5R,6R,7aR)-6-methyl-3-methylene-5-(prop-1-en-2-yl)-6-vinylhexahydro-1-benzofuran-2(3H)-one, (3aR,5R,6R,7aR)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one, Q27134580, 97456-58-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,5R,6R,7aR)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFASGTOWHLMHEZ-BHPKHCPMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.202 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.877 |
| Compound Name | Igalan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.706202599999999 |
| Inchi | InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12-,13-,15+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@H]2[C@@H](C[C@]1(C)C=C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Critonia Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rudbeckia Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients