9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID: 10961746
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| Compound Synonyms | 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLRDPISQDDYRHC-BSTKLLGTSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.039 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.358 |
| Compound Name | 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8122268941176474 |
| Inchi | InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-12(17(16)25)10-2-4-11(5-3-10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3/t15-,18-,19+,20-,23-/m1/s1 |
| Smiles | COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients