(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
PubChem CID: 134141055
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| Compound Synonyms | CHEMBL3923830 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYAMRERGVQLNEY-IRKUAANASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.924 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.025 |
| Compound Name | (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.604023657142857 |
| Inchi | InChI=1S/C21H20O7/c1-10-3-11-4-14-15(26-8-25-14)7-13(11)19(18(10)21(22)23)12-5-16(24-2)20-17(6-12)27-9-28-20/h4-7,10,18-19H,3,8-9H2,1-2H3,(H,22,23)/t10-,18+,19-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@H]([C@H]1C(=O)O)C4=CC5=C(C(=C4)OC)OCO5)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients