(3R,5R)-1,7-bis(4-methoxyphenyl)heptane-3,5-diol
PubChem CID: 10914910
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL464572 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,7-bis(4-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LABGDRVCJRMZIR-RTBURBONSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.285 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.229 |
| Compound Name | (3R,5R)-1,7-bis(4-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1403962 |
| Inchi | InChI=1S/C21H28O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h5-8,11-14,18-19,22-23H,3-4,9-10,15H2,1-2H3/t18-,19-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC=C(C=C2)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 - 2. Outgoing r'ship
FOUND_INto/from Tacca Integrifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tacca Leontopetaloides (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Reference: