4-[(2R,3R)-3-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol
PubChem CID: 76317135
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| Compound Synonyms | CHEMBL3088128, BDBM50443536 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | 4-[(2R,3R)-3-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYLVTAFKOSKXKE-RTBURBONSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.531 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.204 |
| Compound Name | 4-[(2R,3R)-3-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2697498000000005 |
| Inchi | InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-17-9-12(3-2-8-20)4-7-15(17)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)CCCO)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all