4-((2S)-3,4-Dihydro-5,7-dimethoxy-2H-1-benzopyran-2-yl)phenol
PubChem CID: 14137569
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| Compound Synonyms | 4-[(2S)-3,4-Dihydro-5,7-dimethoxy-2H-1-benzopyran-2-yl]phenol, 103963-45-7, 4-((2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenol, 4-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]phenol, 4-((2S)-3,4-Dihydro-5,7-dimethoxy-2H-1-benzopyran-2-yl)phenol, CHEMBL397828, DTXSID301182642, LMPK12020276 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVMGPGZQJKDABF-HNNXBMFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.288 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.384 |
| Compound Name | 4-((2S)-3,4-Dihydro-5,7-dimethoxy-2H-1-benzopyran-2-yl)phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9820845428571428 |
| Inchi | InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C(=C1)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Erycibe Obtusifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Erycibe Paniculata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Erycibe Schmidtii (Plant) Rel Props:Reference: