(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxylic acid
PubChem CID: 71451058
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| Compound Synonyms | CHEMBL2146939 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C22H18O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYBJDOFSDIOTMS-OJNRCAJQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.095 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 426.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.077689012903227 |
| Inchi | InChI=1S/C22H18O9/c1-26-20-16-10(5-14-19(20)31-8-30-14)15(9-2-3-12-13(4-9)29-7-28-12)17(21(23)24)11-6-27-22(25)18(11)16/h2-5,11,15,17-18H,6-8H2,1H3,(H,23,24)/t11-,15+,17-,18-/m0/s1 |
| Smiles | COC1=C2[C@@H]3[C@@H](COC3=O)[C@@H]([C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients