9-methoxy-7-[3-methoxy-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: 10929239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 9-methoxy-7-[3-methoxy-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 | C24H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLWNTVOUNRWTLN-OREFEKLXSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.089 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.289 |
| Compound Name | 9-methoxy-7-[3-methoxy-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 | 504.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8941416888888907 |
| Inchi | InChI=1S/C24H24O12/c1-30-13-5-10(3-4-12(13)35-24-21(29)20(28)19(27)16(7-25)36-24)11-8-32-14-6-15-22(34-9-33-15)23(31-2)17(14)18(11)26/h3-6,8,16,19-21,24-25,27-29H,7,9H2,1-2H3/t16-,19-,20+,21-,24-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)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