(E)-2-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxybut-2-enal
PubChem CID: 10804346
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-2-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxybut-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWPDWZDRIFADHK-CVBRBELLSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.506 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.831 |
| Compound Name | (E)-2-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxybut-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.2925396 |
| Inchi | InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7-8,10,14,17-18,21H,1,5-6,9,11-13H2,2-4H3/b8-7+,16-10+/t17-,18-,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C(=C\CO)/C=O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients