(1R,4R,7R,11R)-2,10-dioxatricyclo[5.3.1.04,11]undec-5-en-4-ol
PubChem CID: 162930101
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,7R,11R)-2,10-dioxatricyclo[5.3.1.04,11]undec-5-en-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C9H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUIFRYBBRGMHII-MAUMQABQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.269 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.987 |
| Compound Name | (1R,4R,7R,11R)-2,10-dioxatricyclo[5.3.1.04,11]undec-5-en-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8260903999999997 |
| Inchi | InChI=1S/C9H12O3/c10-9-3-1-6-2-4-11-8(7(6)9)12-5-9/h1,3,6-8,10H,2,4-5H2/t6-,7-,8+,9-/m0/s1 |
| Smiles | C1CO[C@H]2[C@@H]3[C@H]1C=C[C@@]3(CO2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients