[(2R,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-methoxycarbonylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 10097402
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| Compound Synonyms | CHEMBL485256 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-methoxycarbonylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIUNGBRQZJFLQR-GUFUGUNKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.496 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.369 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-methoxycarbonylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3533508857142857 |
| Inchi | InChI=1S/C21H22O14/c1-32-19(30)8-4-11(24)15(26)12(5-8)34-21-18(29)17(28)16(27)13(35-21)6-33-20(31)7-2-9(22)14(25)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21-/m1/s1 |
| Smiles | COC(=O)C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all