[(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (2S)-3-hydroxy-2-methylpropanoate
PubChem CID: 162970192
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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 | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (2S)-3-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIYOVPDVPYZLAL-VUCTXSBTSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.399 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.662 |
| Compound Name | [(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.164648200000001 |
| Inchi | InChI=1S/C19H26O6/c1-12(9-20)18(22)24-11-14-4-3-5-15(10-21)8-17-16(7-6-14)13(2)19(23)25-17/h5-6,12,16-17,20-21H,2-4,7-11H2,1H3/t12-,16+,17-/m0/s1 |
| Smiles | C[C@@H](CO)C(=O)OCC1=CC[C@H]2[C@H](CC(=CCC1)CO)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients