(1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
PubChem CID: 102403349
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PHSSFOKFPYJENE-QRTUWBSPSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.858501 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h11-14,16-17H,1,3,5-8H2,2,4H3/t11-,12+,13+,14-,15-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H24O2 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients