2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid
PubChem CID: 10711794
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| Compound Synonyms | CHEMBL491361 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMUHHECWRXDARQ-GISXUQSNSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.39 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.435 |
| Compound Name | 2-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-2,5-dihydrofuran-3-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2293272 |
| Inchi | InChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15-13(18(22)23)10-17(21)24-15/h10,14-17,21H,1,5-9,11H2,2-4H3,(H,22,23)/t14-,15?,16-,17?,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3C(=CC(O3)O)C(=O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients