[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate
PubChem CID: 163004453
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C23H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJKQETQKNZJWIM-CCZHLZCMSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.377 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.115 |
| Compound Name | [(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.294940942857144 |
| Inchi | InChI=1S/C23H26O12/c1-2-10-11-6-7-31-20(29)13(11)9-32-22(10)35-23-19(18(28)17(27)15(8-24)33-23)34-21(30)12-4-3-5-14(25)16(12)26/h2-5,9-11,15,17-19,22-28H,1,6-8H2/t10-,11-,15-,17+,18-,19+,22-,23+/m0/s1 |
| Smiles | C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)OC(=O)C4=C(C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients