[(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 90676282
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| Compound Synonyms | CHEMBL3262196 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMROSSLNINUGJU-LEZWFRKBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.563 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.461 |
| Compound Name | [(1R,3R,5S,6S,8S)-6-hydroxy-1,3-dimethoxy-2-oxaspiro[4.5]decan-8-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.392774848275862 |
| Inchi | InChI=1S/C21H28O8/c1-26-19-11-21(20(27-2)29-19)8-7-14(10-17(21)24)12-28-18(25)6-4-13-3-5-15(22)16(23)9-13/h3-6,9,14,17,19-20,22-24H,7-8,10-12H2,1-2H3/b6-4+/t14-,17-,19+,20+,21-/m0/s1 |
| Smiles | CO[C@H]1C[C@]2(CC[C@@H](C[C@@H]2O)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)[C@@H](O1)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all