Pterolinus C
PubChem CID: 53354910
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| Compound Synonyms | Pterolinus C, CHEBI:67383, CHEMBL1801600, DTXSID001134494, Q27135841, 5-[(2S,3S)-5,6-Dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol, Phenol, 5-[(2S,3S)-2,3-dihydro-5,6-dimethoxy-3-methyl-2-benzofuranyl]-2-methoxy-, 1297315-13-9 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZHWXGQZQLTSGY-YPMLDQLKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.128 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.337 |
| Compound Name | Pterolinus C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.027675556521739 |
| Inchi | InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1 |
| Smiles | C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all