[(1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
PubChem CID: 5318911
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVPMHEDWSXRPRS-LEEFMGRQSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.749 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.145 |
| Compound Name | [(1R,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.961844999999999 |
| Inchi | InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(14-21)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8-9,17-18,21H,1,7,10-14H2,2-5H3/b15-8+/t17-,18?,20+/m0/s1 |
| Smiles | C/C(=C\C[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)CO)/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