(1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-1-methoxy-4-methylpent-2-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID: 76328042
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| Compound Synonyms | CHEMBL3087765 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-1-methoxy-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 | 2.7 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEGIIVCBJXWWFP-WOMSTJCLSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.066 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.339 |
| Compound Name | (1S,1aR,4aR,7S,7aS,7bR)-1-[(E)-4-hydroxy-1-methoxy-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 | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3383000000000003 |
| Inchi | InChI=1S/C21H34O3/c1-13-7-8-15-18(17-14(13)9-12-20(17,4)23)21(15,5)16(24-6)10-11-19(2,3)22/h10-11,14-18,22-23H,1,7-9,12H2,2-6H3/b11-10+/t14-,15+,16?,17-,18+,20-,21+/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)OC)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