(1R,3R,4S)-1-[(1R)-1,2-dihydroxyethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID: 122182034
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3593249 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S)-1-[(1R)-1,2-dihydroxyethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVTPGXYESFNCMY-FKULMGGCSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.625 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.262 |
| Compound Name | (1R,3R,4S)-1-[(1R)-1,2-dihydroxyethyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4701772000000015 |
| Inchi | InChI=1S/C22H28O10/c1-28-14-5-11(6-15(29-2)18(14)26)20-12(9-23)22(21(32-20)13(25)10-24)7-16(30-3)19(27)17(8-22)31-4/h5-8,12-13,20-21,23-26H,9-10H2,1-4H3/t12-,13+,20-,21-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C3(C=C(C(=O)C(=C3)OC)OC)[C@@H](O2)[C@@H](CO)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all