(E)-4-[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
PubChem CID: 21668712
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (E)-4-[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDMHHKINLKEGLI-LKZZGXGSSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.608 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.785 |
| Compound Name | (E)-4-[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.598604 |
| Inchi | InChI=1S/C18H28O2/c1-13-6-9-16-17(3,12-19)10-5-11-18(16,4)15(13)8-7-14(2)20/h7-8,15-16,19H,1,5-6,9-12H2,2-4H3/b8-7+/t15-,16-,17-,18+/m0/s1 |
| Smiles | CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients