(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID: 72947032
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| Compound Synonyms | CHEMBL3088131 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | True |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADXKEQTTZIGXQP-HZPDHXFCSA-N |
| Fcsp3 | 0.1875 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.738784763636364 |
| Inchi | InChI=1S/C16H14O6/c17-7-9-1-4-13-14(5-9)21-15(8-18)16(22-13)10-2-3-11(19)12(20)6-10/h1-7,15-16,18-20H,8H2/t15-,16-/m1/s1 |
| Smiles | C1=CC2=C(C=C1C=O)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients