(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
PubChem CID: 10853716
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUVQIELHBFKFHQ-GOEBONIOSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.367 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.888 |
| Compound Name | (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9885568000000005 |
| Inchi | InChI=1S/C19H20O5/c1-23-18-10-13(4-7-17(18)21)8-14-11-24-19(22)16(14)9-12-2-5-15(20)6-3-12/h2-7,10,14,16,20-21H,8-9,11H2,1H3/t14-,16+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| 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