[(3aS,4S,5Z,9E,11aS)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 162891049
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,4S,5Z,9E,11aS)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMLGOWUQMSVVMQ-LBUOKJBQSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.757 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.336 |
| Compound Name | [(3aS,4S,5Z,9E,11aS)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2370490000000003 |
| Inchi | InChI=1S/C19H24O6/c1-11-5-4-6-14(10-24-18(22)12(2)9-20)8-16-17(15(21)7-11)13(3)19(23)25-16/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7-,14-6+/t15-,16-,17-/m0/s1 |
| Smiles | C/C/1=C/[C@@H]([C@H]2[C@H](C/C(=C\CC1)/COC(=O)C(=C)CO)OC(=O)C2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients