[(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate
PubChem CID: 13875695
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| Compound Synonyms | CHEMBL4632530 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQNDIFGHQSDIOB-XRYRHKQGSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.823 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.263 |
| Compound Name | [(3R,3aS,4S,6R,8aR)-3,6-dihydroxy-6,8a-dimethyl-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.386901844444444 |
| Inchi | InChI=1S/C22H30O5/c1-14(2)22(26)12-10-20(3)9-11-21(4,25)13-17(18(20)22)27-19(24)15-5-7-16(23)8-6-15/h5-9,11,14,17-18,23,25-26H,10,12-13H2,1-4H3/t17-,18+,20-,21-,22+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@](C=C2)(C)O)OC(=O)C3=CC=C(C=C3)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