[(1R,2S,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2R)-2-methylbutanoate
PubChem CID: 162866916
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTGZTWRVWWXORU-CWBSQMFJSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.113 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.208 |
| Compound Name | [(1R,2S,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.834221800000001 |
| Inchi | InChI=1S/C20H28O5/c1-6-12(3)18(21)23-14-10-11(2)8-7-9-20(5)17(25-20)16-15(14)13(4)19(22)24-16/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15-,16-,17+,20+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1C/C(=C/CC[C@]2([C@@H](O2)[C@H]3[C@@H]1C(=C)C(=O)O3)C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients