Butanoic acid, 3-hydroxy-3-methyl-, 5-acetyl-2,3-dihydro-2-(1-methylethenyl)-3-benzofuranyl ester, (2R-trans)-
PubChem CID: 163019866
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| Compound Synonyms | DTXSID901108276, 105108-21-2, Butanoic acid, 3-hydroxy-3-methyl-, 5-acetyl-2,3-dihydro-2-(1-methylethenyl)-3-benzofuranyl ester, (2R-trans)- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] 3-hydroxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUNFURJUEQTGOL-SJORKVTESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.714 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.282 |
| Compound Name | Butanoic acid, 3-hydroxy-3-methyl-, 5-acetyl-2,3-dihydro-2-(1-methylethenyl)-3-benzofuranyl ester, (2R-trans)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0221312782608702 |
| Inchi | InChI=1S/C18H22O5/c1-10(2)16-17(23-15(20)9-18(4,5)21)13-8-12(11(3)19)6-7-14(13)22-16/h6-8,16-17,21H,1,9H2,2-5H3/t16-,17+/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@H](C2=C(O1)C=CC(=C2)C(=O)C)OC(=O)CC(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