(-)-Isochaminic acid
PubChem CID: 639640
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| Compound Synonyms | (-)-Isochaminic acid, 7,7,-Dimethyl-bicyclo[4.1.0]hept-2-ene-3-carboxylic acid, rel-(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid, bicyclo[4.1.0]hept-2-ene-3-carboxylic acid, 7,7-dimethyl-, (1S,6R)-, (1R,6S)-7,7-Dimethylbicyclo(4.1.0)hept-2-ene-3-carboxylate, (1R,6S)-7,7-Dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylate, 7,7,-Dimethyl-bicyclo(4.1.0)hept-2-ene-3-carboxylic acid, bicyclo(4.1.0)hept-2-ene-3-carboxylic acid, 7,7-dimethyl-, (1S,6R)-, rel-(1R,6S)-7,7-dimethylbicyclo(4.1.0)hept-2-ene-3-carboxylic acid, SCHEMBL26261039, CHEBI:228923, (1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid, 129085-66-1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKLAIYZBALVMQV-SFYZADRCSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.595 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.537 |
| Compound Name | (-)-Isochaminic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7513144 |
| Inchi | InChI=1S/C10H14O2/c1-10(2)7-4-3-6(9(11)12)5-8(7)10/h5,7-8H,3-4H2,1-2H3,(H,11,12)/t7-,8+/m1/s1 |
| Smiles | CC1([C@H]2[C@@H]1C=C(CC2)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients