(2S,3R,4S,5S,6R)-2-[(8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C23H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYAYJYYVTAWRDV-TXOKKQFOSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.157 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.839 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0202408545454555 |
| Inchi | InChI=1S/C23H28O10/c1-28-16-6-12-13-9-30-14-5-10(31-23-21(27)20(26)19(25)18(8-24)33-23)3-4-11(14)22(13)32-15(12)7-17(16)29-2/h3-7,13,16-27H,8-9H2,1-2H3/t13?,16?,17?,18-,19-,20+,21-,22?,23-/m1/s1 |
| Smiles | COC1C=C2C3COC4=C(C3OC2=CC1OC)C=CC(=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 Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients