[(3R,3aS,4R,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID: 636500
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aS,4R,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBKNOQAROVHENZ-YPBQMLHOSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.877 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.123 |
| Compound Name | [(3R,3aS,4R,8R,8aS)-3,8-dihydroxy-6,8a-dimethyl-1-oxo-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.544113200000001 |
| Inchi | InChI=1S/C23H30O7/c1-12(2)23(28)11-19(26)22(4)18(25)9-13(3)8-17(20(22)23)30-21(27)14-6-7-15(24)16(10-14)29-5/h6-7,9-10,12,17-18,20,24-25,28H,8,11H2,1-5H3/t17-,18-,20-,22+,23-/m1/s1 |
| Smiles | CC1=C[C@H]([C@@]2([C@@H]([C@@H](C1)OC(=O)C3=CC(=C(C=C3)O)OC)[C@@](CC2=O)(C(C)C)O)C)O |
| 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