Rac-Calamusin C
PubChem CID: 70684348
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| Compound Synonyms | Rac-Calamusin C, CHEMBL2063011 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-(2-hydroxypropan-2-yl)-4,10-dimethyl-11-oxatricyclo[5.3.1.01,5]undeca-3,9-dien-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JAFPUBAHPUVGPL-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.694 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.886 |
| Compound Name | Rac-Calamusin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4442901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-9-5-6-14-10(2)7-11(16)15(19-14,12(3,4)17)8-13(9,14)18/h5,7,17-18H,6,8H2,1-4H3 |
| Smiles | CC1=CCC23C1(CC(O2)(C(=O)C=C3C)C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients