4-[(5S)-2-(3,4-dihydroxyphenyl)-5-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
PubChem CID: 101497746
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(5S)-2-(3,4-dihydroxyphenyl)-5-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTAPQRWCFBKFBN-LBPRGKRZSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.77 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.093 |
| Compound Name | 4-[(5S)-2-(3,4-dihydroxyphenyl)-5-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.971901956521739 |
| Inchi | InChI=1S/C17H18O6/c18-9-12-5-6-17(23-12,10-1-3-13(19)15(21)7-10)11-2-4-14(20)16(22)8-11/h1-4,7-8,12,18-22H,5-6,9H2/t12-/m0/s1 |
| Smiles | C1CC(O[C@@H]1CO)(C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients