(3R,5R)-1,7-bis(3,4-dimethoxyphenyl)heptane-3,5-diol
PubChem CID: 10949483
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| Compound Synonyms | CHEMBL465203, BDBM50608778 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,7-bis(3,4-dimethoxyphenyl)heptane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLRQFTHYBLYLSS-RTBURBONSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.723 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.785 |
| Compound Name | (3R,5R)-1,7-bis(3,4-dimethoxyphenyl)heptane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293925496551725 |
| Inchi | InChI=1S/C23H32O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h7-8,11-14,18-19,24-25H,5-6,9-10,15H2,1-4H3/t18-,19-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)OC)OC)O)O)OC |
| 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