4-[(1S,4aR,5R,8aR)-5-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylidenebutanal
PubChem CID: 156016828
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4643021 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,4aR,5R,8aR)-5-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylidenebutanal |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWFVSVXRYUNUEX-BSDSXHPESA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.431 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.48 |
| Compound Name | 4-[(1S,4aR,5R,8aR)-5-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylidenebutanal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5263039999999997 |
| Inchi | InChI=1S/C18H28O2/c1-13(12-19)6-8-15-14(2)7-9-16-17(15,3)10-5-11-18(16,4)20/h12,15-16,20H,1-2,5-11H2,3-4H3/t15-,16+,17+,18+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients