(1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID: 76324485
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| Compound Synonyms | CHEMBL3087764 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROBJKCPQBUMHME-GVSAJKTOSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.173 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.99 |
| Compound Name | (1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5772388 |
| Inchi | InChI=1S/C20H32O2/c1-13-7-8-15-17(16-14(13)9-12-20(16,5)22)19(15,4)11-6-10-18(2,3)21/h6,10,14-17,21-22H,1,7-9,11-12H2,2-5H3/b10-6+/t14-,15+,16-,17+,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@H]1[C@H]3[C@H]([C@]3(C)C/C=C/C(C)(C)O)CCC2=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all