[(2'R,3'S,4'S,8S)-4',5-dihydroxy-2'-(hydroxymethyl)-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-3'-yl] acetate
PubChem CID: 5320606
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2'R,3'S,4'S,8S)-4',5-dihydroxy-2'-(hydroxymethyl)-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-3'-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCLSEGXQVAFMNT-TWHAJKEOSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.114 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.7 |
| Compound Name | [(2'R,3'S,4'S,8S)-4',5-dihydroxy-2'-(hydroxymethyl)-2-(4-hydroxyphenyl)-4-oxospiro[9H-furo[2,3-h]chromene-8,5'-oxolane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1235864787878795 |
| Inchi | InChI=1S/C23H20O10/c1-10(25)30-21-18(9-24)33-23(22(21)29)8-13-17(32-23)7-15(28)19-14(27)6-16(31-20(13)19)11-2-4-12(26)5-3-11/h2-7,18,21-22,24,26,28-29H,8-9H2,1H3/t18-,21-,22+,23-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](O[C@@]2([C@H]1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients