5-Hydroxy-3S-Hydroxymethyl-6-Methyl-2,3-Dihydrobenzofuran
PubChem CID: 44253995
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| Compound Synonyms | CHEMBL1079035, 5-hydroxy-3S-hydroxymethyl-6-methyl-2,3-dihydrobenzofuran, 5-HHMDHBF cpd, BDBM50310707 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P07943 |
| Iupac Name | (3S)-3-(hydroxymethyl)-6-methyl-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNGDDFPFJFPWRU-ZETCQYMHSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.627 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.348 |
| Compound Name | 5-Hydroxy-3S-Hydroxymethyl-6-Methyl-2,3-Dihydrobenzofuran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8879970615384616 |
| Inchi | InChI=1S/C10H12O3/c1-6-2-10-8(3-9(6)12)7(4-11)5-13-10/h2-3,7,11-12H,4-5H2,1H3/t7-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@H](CO2)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all