(2S,3S)-2,3-dihydro-3-hydroxymethyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran
PubChem CID: 14213219
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| Compound Synonyms | (2S,3S)-2,3-dihydro-3-hydroxymethyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran, CHEBI:69248, Q27137587, 4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol, 4-{(2S,3S)-3-(hydroxymethyl)-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGRAMAAKQPETEE-OTUKTJHOSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.553 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.831 |
| Compound Name | (2S,3S)-2,3-dihydro-3-hydroxymethyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8439589428571432 |
| Inchi | InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18-/m1/s1 |
| Smiles | C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H]2CO)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Krameria Lappacea (Plant) Rel Props:Source_db:cmaup_ingredients