(1S,1aR,4aR,7S,7aS,7bR)-1-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID: 76331706
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| Compound Synonyms | CHEMBL3087763 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| 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-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCWVTPAEQRFEIF-MCWGWQKGSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.92 |
| Compound Name | (1S,1aR,4aR,7S,7aS,7bR)-1-[(Z)-5-hydroxy-4-methylpent-3-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 | -3.8766387999999994 |
| Inchi | InChI=1S/C20H32O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h6,15-18,21-22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,18+,19-,20-/m0/s1 |
| Smiles | C/C(=C/CC[C@]1([C@H]2[C@@H]1[C@@H]3[C@@H](CC[C@]3(C)O)C(=C)CC2)C)/CO |
| 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