[(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-methoxybenzoate
PubChem CID: 15545788
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| 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-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPZVBOQULYFWQB-QGAVKGNSSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.281 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.95 |
| 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-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.320096228571429 |
| Inchi | InChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)13-18(24)15(3)12-19(20(22)23)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,18-20,24,26H,10-11,13H2,1-5H3/t18-,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)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