3-[(4-Hydroxyphenyl)methyl]-2-methoxy-9,10-dihydrophenanthrene-4,5-diol
PubChem CID: 11302483
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(4-hydroxyphenyl)methyl]-2-methoxy-9,10-dihydrophenanthrene-4,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZPDRMHOGQFMFP-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -4.1 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.561 |
| Compound Name | 3-[(4-Hydroxyphenyl)methyl]-2-methoxy-9,10-dihydrophenanthrene-4,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.256475292307691 |
| Inchi | InChI=1S/C22H20O4/c1-26-19-12-15-8-7-14-3-2-4-18(24)20(14)21(15)22(25)17(19)11-13-5-9-16(23)10-6-13/h2-6,9-10,12,23-25H,7-8,11H2,1H3 |
| Smiles | COC1=C(C(=C2C(=C1)CCC3=C2C(=CC=C3)O)O)CC4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients