(1R,2R,5S,6S)-3-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID: 101967074
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,5S,6S)-3-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNQYNBDARWOHSB-ZRUFSTJUSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.823 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.144 |
| Compound Name | (1R,2R,5S,6S)-3-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1704251999999995 |
| Inchi | InChI=1S/C11H16O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,8-13H,4H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Smiles | CC(=CCC1=C[C@@H]([C@H]2[C@@H]([C@@H]1O)O2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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