4-[(3R,5S)-7-(4-hydroxy-3-methoxyphenyl)-3,5-bis(prop-1-en-2-yloxy)heptyl]-2-methoxyphenol
PubChem CID: 162837826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(3R,5S)-7-(4-hydroxy-3-methoxyphenyl)-3,5-bis(prop-1-en-2-yloxy)heptyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDJPBKJQHFIPBQ-ZRZAMGCNSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.188 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.925 |
| Compound Name | 4-[(3R,5S)-7-(4-hydroxy-3-methoxyphenyl)-3,5-bis(prop-1-en-2-yloxy)heptyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.12348070909091 |
| Inchi | InChI=1S/C27H36O6/c1-18(2)32-22(11-7-20-9-13-24(28)26(15-20)30-5)17-23(33-19(3)4)12-8-21-10-14-25(29)27(16-21)31-6/h9-10,13-16,22-23,28-29H,1,3,7-8,11-12,17H2,2,4-6H3/t22-,23+ |
| Smiles | CC(=C)O[C@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients