(3Z)-3-[2-[(1R,3R,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
PubChem CID: 162970385
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3Z)-3-[2-[(1R,3R,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LAIHLMZBILKPIA-RDKVWBOASA-N |
| Fcsp3 | 0.7 |
| Logs | -5.435 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.323 |
| Compound Name | (3Z)-3-[2-[(1R,3R,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9993279999999998 |
| Inchi | InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6-/t14-,15+,17+,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@H]1C(=O)[C@@H](C(=C)[C@@H]2C/C=C\3/CCOC3=O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Source_db:cmaup_ingredients