[(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
PubChem CID: 5321812
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MEOOEKUHUBRFQB-IYOUNJFTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.988 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.723 |
| Compound Name | [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2854862000000002 |
| Inchi | InChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1 |
| Smiles | CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients