(Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID: 162985717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEWVAJCWRYTWOP-FGGSDQKMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.318 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.364 |
| Compound Name | (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6421318000000005 |
| Inchi | InChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3/b16-9-/t15-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCC=C2CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients