[(3R,3aS,4S,7R,8aR)-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID: 14466075
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aS,4S,7R,8aR)-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEYDMYXRNHSXFX-DOVTVYQYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.835 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.272 |
| Compound Name | [(3R,3aS,4S,7R,8aR)-3,7-dihydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,7,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1933220482758635 |
| Inchi | InChI=1S/C23H32O6/c1-13(2)23(27)9-8-22(4)12-17(25)14(3)10-19(20(22)23)29-21(26)15-6-7-16(24)18(11-15)28-5/h6-7,10-11,13,17,19-20,24-25,27H,8-9,12H2,1-5H3/t17-,19+,20-,22-,23-/m1/s1 |
| Smiles | CC1=C[C@@H]([C@@H]2[C@](CC[C@]2(C(C)C)O)(C[C@H]1O)C)OC(=O)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients