(E)-5-[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID: 145973954
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| Compound Synonyms | CHEMBL4216122 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-5-[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SERDZKPWHNAKBJ-NOJLVZHDSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.813 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.025 |
| Compound Name | (E)-5-[(1R,4aR,5S,8aS)-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6595264000000007 |
| Inchi | InChI=1S/C20H32O4/c1-14(11-18(23)24)5-7-16-15(12-21)6-8-17-19(2,13-22)9-4-10-20(16,17)3/h6,11,16-17,21-22H,4-5,7-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t16-,17-,19+,20+/m0/s1 |
| Smiles | C/C(=C\C(=O)O)/CC[C@H]1C(=CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients