[(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 163002482
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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 | 628.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOUCMZSFDFFLDB-SJORKVTESA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.507 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.546 |
| Compound Name | [(3aR,11aS)-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.082849000000001 |
| Inchi | InChI=1S/C19H24O6/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/h5-6,16-17,20-21H,1-4,7-11H2/t16-,17+/m1/s1 |
| Smiles | C=C1[C@H]2CC=C(CCC=C(C[C@@H]2OC1=O)CO)COC(=O)C(=C)CO |
| 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