[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
PubChem CID: 162863404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXNAGHAHPYPASB-RSWNHLEVSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.248 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.044 |
| Compound Name | [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0542543999999996 |
| Inchi | InChI=1S/C19H26O5/c1-11(2)18(21)23-10-14-7-5-6-12(3)8-16-17(15(20)9-14)13(4)19(22)24-16/h7-8,11,15-17,20H,4-6,9-10H2,1-3H3/b12-8+,14-7-/t15-,16-,17-/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/COC(=O)C(C)C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients