(4R,5S)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID: 76320823
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| Compound Synonyms | CHEMBL3087759 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,5S)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEAMBMSEMFYHFI-TUBGJQBHSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.54 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.752 |
| Compound Name | (4R,5S)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1093342000000006 |
| Inchi | InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15-,16+,17-,19-,20-/m0/s1 |
| Smiles | CC1=C[C@H]([C@@H](C1=O)[C@]2([C@H]3[C@@H]2[C@@H]4[C@@H](CC[C@]4(C)O)C(=C)CC3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all