[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (3R)-3-hydroxy-3-methylpentanoate
PubChem CID: 163023356
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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 | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (3R)-3-hydroxy-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUHWAEWCMOXKEF-CEXWTWQISA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.107 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.677 |
| Compound Name | [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (3R)-3-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3689552000000003 |
| Inchi | InChI=1S/C19H24O5/c1-6-19(5,22)10-16(21)24-18-14-9-13(12(4)20)7-8-15(14)23-17(18)11(2)3/h7-9,17-18,22H,2,6,10H2,1,3-5H3/t17-,18+,19-/m1/s1 |
| Smiles | CC[C@](C)(CC(=O)O[C@@H]1[C@H](OC2=C1C=C(C=C2)C(=O)C)C(=C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients