Callitrin
PubChem CID: 14038380
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| Compound Synonyms | Callitrin, (3R,3aR,5R,6R,7aR)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinylhexahydrobenzofuran-2(3H)-one, 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, (3R,3aR,5R,6R,7aR)-, 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, [3R-(3.alpha.,3a.alpha.,5.alpha.,6.beta.,7a.alpha.)]-, 66964-63-4, (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one, 2(3H)-Benzofuranone, 6-ethenylhexahydro-3,6-dimethyl-5-(1-methylethenyl)-, (3R-(3alpha,3aalpha,5alpha,6beta,7aalpha))- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHMGIPSZHRMYCD-HVNMYJMUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.079 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.273 |
| Compound Name | Callitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7880017999999995 |
| Inchi | InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)C=C)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients