(1S,3E,4S,5S,6S)-4,5-dihydroxy-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID: 101306865
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3E,4S,5S,6S)-4,5-dihydroxy-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZFOYVPJRYSIMY-UDOVHQHDSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.388 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.749 |
| Compound Name | (1S,3E,4S,5S,6S)-4,5-dihydroxy-3-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2034197999999998 |
| Inchi | InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3/b6-4+/t7-,9-,10+,11-/m0/s1 |
| Smiles | CC(=C/C=C/1\[C@@H]([C@@H]([C@H]2[C@@H](C1=O)O2)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients