(3R,5R)-1-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)heptane-3,5-diol
PubChem CID: 11143261
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| Compound Synonyms | CHEMBL463544 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXHGAJKEPFMHME-RTBURBONSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.071 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.037 |
| Compound Name | (3R,5R)-1-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9507462888888893 |
| Inchi | InChI=1S/C22H30O5/c1-25-20-11-6-16(7-12-20)4-9-18(23)15-19(24)10-5-17-8-13-21(26-2)22(14-17)27-3/h6-8,11-14,18-19,23-24H,4-5,9-10,15H2,1-3H3/t18-,19-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all