(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
PubChem CID: 57409863
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| Compound Synonyms | CHEMBL2036050 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFRKOEGPMYJNGJ-UFHIIIIDSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.663 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.156 |
| Compound Name | (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2555652 |
| Inchi | InChI=1S/C19H30O3/c1-12(11-20)6-7-14-13(2)10-15(21)17-18(3,4)16(22)8-9-19(14,17)5/h6,11,14-17,21-22H,2,7-10H2,1,3-5H3/b12-6+/t14-,15+,16-,17-,19+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)O)/C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients