(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
PubChem CID: 11782821
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJBONXYTPRSQOP-UONOGXRCSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.708 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.958 |
| Compound Name | (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0256514 |
| Inchi | InChI=1S/C19H18O6/c20-15-3-1-11(7-16(15)21)5-13-9-23-19(22)14(13)6-12-2-4-17-18(8-12)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1 |
| Smiles | C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients