[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 101190707
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| Compound Synonyms | Eupaglehnin C, 476630-49-6, DA-53060 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQAWDKQOLJURMN-ZYFSSSTKSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.917 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.814 |
| Compound Name | [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.2232226000000006 |
| Inchi | InChI=1S/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9-,13-8-,15-5-/t16-,17-,18+/m1/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients