(3R,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)oxolan-2-one
PubChem CID: 145952250
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| Compound Synonyms | CHEMBL4172448 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWDHONSVDQPTAU-YOEHRIQHSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.427 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.019 |
| Compound Name | (3R,4R)-4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8859771565217396 |
| Inchi | InChI=1S/C18H16O5/c1-20-13-5-2-11(3-6-13)17-14(9-21-18(17)19)12-4-7-15-16(8-12)23-10-22-15/h2-8,14,17H,9-10H2,1H3/t14-,17-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@H]2[C@@H](COC2=O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients