Isogermafurenolide
PubChem CID: 14038405
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| Compound Synonyms | Isogermafurenolide, CHEMBL513373, BDBM50594957, HY-N12358, CS-0898962, D85075, (5S,6S,7aS)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,6S,7aS)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEOHWPUTLCTSCQ-KCQAQPDRSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.281 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.551 |
| Compound Name | Isogermafurenolide |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3786025999999993 |
| Inchi | InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13-,15+/m0/s1 |
| Smiles | CC1=C2C[C@H]([C@](C[C@@H]2OC1=O)(C)C=C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients