(8S,8aS)-4,4,7,8a-tetramethyl-8-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene
PubChem CID: 5318908
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,8aS)-4,4,7,8a-tetramethyl-8-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAWKCAAKYFTATH-STJFUXCQSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.766 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.607 |
| Compound Name | (8S,8aS)-4,4,7,8a-tetramethyl-8-[(2E)-3-methylpenta-2,4-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.716151199999999 |
| Inchi | InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9-10,17-18H,1,8,11-14H2,2-6H3/b15-9+/t17-,18?,20+/m0/s1 |
| Smiles | CC1=CCC2[C@@]([C@H]1C/C=C(\C)/C=C)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients