(1S,3S,3aS,5R,8aS)-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene-1,8a-diol
PubChem CID: 145977651
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| Compound Synonyms | CHEMBL4206407 |
|---|---|
| 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 | (1S,3S,3aS,5R,8aS)-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene-1,8a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKDRYGKKGNIEPU-WCDYYPSBSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.147 |
| Compound Name | (1S,3S,3aS,5R,8aS)-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene-1,8a-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| 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 | -2.934101 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)13(8-12)10(3)7-14(15)16/h10,12-14,16-17H,1,4-8H2,2-3H3/t10-,12+,13-,14-,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients