[(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-3-hydroxy-2-methylpropanoate
PubChem CID: 162982632
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-3-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWDKLIYLABOJLE-GVCVCPKYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.698 |
| Compound Name | [(3aR,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-3-hydroxy-2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4730482 |
| Inchi | InChI=1S/C19H26O6/c1-10-5-14(21)6-11(2)8-16-17(13(4)19(23)25-16)15(7-10)24-18(22)12(3)9-20/h5,8,12,14-17,20-21H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,14-,15+,16+,17+/m0/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@@H](C1)O)/C)OC(=O)[C@@H](C)CO)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients