(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID: 17756535
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | True |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QIYGFJXYYCKUFJ-UONOGXRCSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8461506 |
| Inchi | InChI=1S/C19H20O6/c1-24-18-9-11(3-5-16(18)21)6-13-10-25-19(23)14(13)7-12-2-4-15(20)17(22)8-12/h2-5,8-9,13-14,20-22H,6-7,10H2,1H3/t13-,14+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)O)O |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Euonymus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ficus Conraui (Plant) Rel Props:Source_db:cmaup_ingredients