(1S,7S,8aR)-1,8a-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene
PubChem CID: 91710361
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| Compound Synonyms | DQPQHEZYSQLQOQ-UHFFFAOYSA-N, Eremophila-1(10),8,11-triene, (1S,7S,8aR)-1,8a-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene, Naphthalene, 1,2,3,7,8,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7S,8aR)-, Naphthalene, 1,2,3,7,8,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,7.alpha.,8a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8a-dimethyl-7-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C15H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQPQHEZYSQLQOQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.193 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.474 |
| Compound Name | (1S,7S,8aR)-1,8a-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3045142 |
| Inchi | InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7-9,12-13H,1,5-6,10H2,2-4H3 |
| Smiles | CC1CCC=C2C1(CC(C=C2)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients