3-[(2R,3S)-3-(acetyloxymethyl)-2,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-6-yl]prop-2-enyl acetate
PubChem CID: 162919398
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3S)-3-(acetyloxymethyl)-2,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-6-yl]prop-2-enyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C25H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOOQSYSDJPCTCO-LOSJGSFVSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.808 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.4 |
| Compound Name | 3-[(2R,3S)-3-(acetyloxymethyl)-2,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-6-yl]prop-2-enyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5333460857142867 |
| Inchi | InChI=1S/C25H28O10/c1-15(26)33-9-5-6-17-10-18-13-24(29,14-34-16(2)27)25(30,35-23(18)22(11-17)32-4)19-7-8-20(28)21(12-19)31-3/h5-8,10-12,28-30H,9,13-14H2,1-4H3/t24-,25+/m0/s1 |
| Smiles | CC(=O)OCC=CC1=CC2=C(C(=C1)OC)O[C@@]([C@](C2)(COC(=O)C)O)(C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients