(1aR,4aR,7S,7aR,7bR)-7-(hydroxymethyl)-1,1-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
PubChem CID: 11402121
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| Compound Synonyms | CHEMBL465979 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aR,4aR,7S,7aR,7bR)-7-(hydroxymethyl)-1,1-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVEDSOVUKKEZAJ-KMCWBVRRSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1aR,4aR,7S,7aR,7bR)-7-(hydroxymethyl)-1,1-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5372009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-9-4-5-11-13(14(11,2)3)12-10(9)6-7-15(12,17)8-16/h10-13,16-17H,1,4-8H2,2-3H3/t10-,11+,12+,13+,15+/m0/s1 |
| Smiles | CC1([C@H]2[C@@H]1[C@H]3[C@@H](CC[C@]3(CO)O)C(=C)CC2)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients