(3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane
PubChem CID: 643557
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| Compound Synonyms | (3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane, (3S,5S)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diyl diacetate, 3,5-heptanediol, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, 3,5-diacetate, (3S,5S)-, Acetic acid 3-acetoxy-5-(4hydroxy-3-methoxy-phenyl)-1-[2-(4-hydroxy-3-methoxy-phenyl)-ethyl]-pentyl ester, InChI=1/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21-/m0/s |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,5S)-5-acetyloxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRDZHMFYPWLHJH-SFTDATJTSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.084 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.221 |
| Compound Name | (3S,5S)-Diacetoxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.78083350909091 |
| Inchi | InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21-/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)OC(=O)C |
| 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;npass_chem_all