(1R,3R,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol
PubChem CID: 137646896
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| Compound Synonyms | CHEMBL4081232 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGJYLBUMYSAORV-XLWJZTARSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,3R,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0034009999999998 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11-14,16-17H,1,3,5-8H2,2,4H3/t11-,12+,13-,14-,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)[C@@H](C[C@H]2O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients