2-carboxy-5-hydroxy-6-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenolate
PubChem CID: 54740359
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| Topological Polar Surface Area | 80.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-carboxy-5-hydroxy-6-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenolate |
| Prediction Hob | 1.0 |
| Xlogp | 7.2 |
| Molecular Formula | C22H29O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVOLTBSCXRRQFR-BHWOMJMDSA-M |
| Fcsp3 | 0.5 |
| Logs | -3.081 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.773 |
| Compound Name | 2-carboxy-5-hydroxy-6-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.207 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 357.207 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.923083230769231 |
| Inchi | InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17?/m0/s1 |
| Smiles | CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C2C=C(CC[C@H]2C(=C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients