(1S,4R,7R,8aS)-7-hydroxy-9-(hydroxymethyl)-1,4,9-trimethyl-2,4,5,7,8,8a-hexahydro-4,7-methanoazulen-6(1H)-one
PubChem CID: 118705846
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| Compound Synonyms | CHEMBL3309440, DTXSID10904661, (1S,4R,7R,8aS)-7-hydroxy-9-(hydroxymethyl)-1,4,9-trimethyl-2,4,5,7,8,8a-hexahydro-4,7-methanoazulen-6(1H)-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,6S,8R)-8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.02,6]undec-2-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUADJIBUFOIMNV-HTSBLVJZSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.86 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.993 |
| Compound Name | (1S,4R,7R,8aS)-7-hydroxy-9-(hydroxymethyl)-1,4,9-trimethyl-2,4,5,7,8,8a-hexahydro-4,7-methanoazulen-6(1H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2647956 |
| Inchi | InChI=1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10-,13+,14?,15-/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@H]1C[C@@]3(C(=O)C[C@]2(C3(C)CO)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients