(2R,8R,8aS)-8,8a-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene
PubChem CID: 74427712
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| Compound Synonyms | nootkatene, (-)-Nootkatene, RSKODCFDTXJUBN-UHFFFAOYSA-N, 4.beta.H,5.alpha.-Eremophila-1,9,11-triene, (2R,8R,8aS)-8,8a-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene, Naphthalene, 1,2,6,7,8,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-, Naphthalene, 1,2,6,7,8,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,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 | 8,8a-dimethyl-2-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C15H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSKODCFDTXJUBN-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.09 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.51 |
| Compound Name | (2R,8R,8aS)-8,8a-Dimethyl-2-(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 | -4.1470142 |
| Inchi | InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3 |
| Smiles | CC1CC=CC2=CCC(CC12C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients