(6R,7S,8S)-8-(4-hydroxy-3,5-dimethylphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID: 162972015
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S,8S)-8-(4-hydroxy-3,5-dimethylphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OELITVVAXWGNQR-LZLYRXPVSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.676 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.973 |
| Compound Name | (6R,7S,8S)-8-(4-hydroxy-3,5-dimethylphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9869948571428577 |
| Inchi | InChI=1S/C22H28O6/c1-11-5-13(6-12(2)20(11)25)18-16(10-24)15(9-23)7-14-8-17(27-3)21(26)22(28-4)19(14)18/h5-6,8,15-16,18,23-26H,7,9-10H2,1-4H3/t15-,16+,18+/m0/s1 |
| Smiles | CC1=CC(=CC(=C1O)C)[C@@H]2[C@@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients