[(3S,5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate
PubChem CID: 163017299
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVAOBMODCJNIGA-OALUTQOASA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.866 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.094 |
| Compound Name | [(3S,5S)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.320013200000001 |
| Inchi | InChI=1S/C23H30O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,18-19,25-27H,4-5,8-9,14H2,1-3H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients