3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (3S,5R)-
PubChem CID: 101660275
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| Compound Synonyms | 6-Gingerdiol, 53318-09-5, (3S,5R)-[6]-Gingerdiol, 88U2ML6QR6, [6]-Gingerdiol, (3S,5R)-, AKOS040763754, (3S,5R)-1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanediol, 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (3S,5R)-, 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, [R-(R*,S*)]- |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,5R)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYXKQNMJTHPKBP-CABCVRRESA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.765 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.086 |
| Compound Name | 3,5-Decanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (3S,5R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.289251971428571 |
| Inchi | InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m1/s1 |
| Smiles | CCCCC[C@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)O |
| 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