3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-1,2-diol
PubChem CID: 15939755
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| Compound Synonyms | A837177, 3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-1,2-diol, 3-methoxy-6-[(3S)-8-methoxy-7-oxidanyl-3,4-dihydro-2H-chromen-3-yl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUQKWUICQAXXMK-SNVBAGLBSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.242 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.267 |
| Compound Name | 3-[(3S)-7-hydroxy-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]-6-methoxybenzene-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 | -3.6082019565217394 |
| Inchi | InChI=1S/C17H18O6/c1-21-13-6-4-11(14(19)15(13)20)10-7-9-3-5-12(18)17(22-2)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3/t10-/m1/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients