(1R,3aR,4R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol
PubChem CID: 145974081
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| Compound Synonyms | CHEMBL4176404 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3aR,4R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNMDHMSGEIODFP-KBUPBQIOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.469 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.07 |
| Compound Name | (1R,3aR,4R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6316002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15-/m1/s1 |
| Smiles | CC(C)C1=CC[C@@]([C@@H]2CC[C@@]([C@@H]2C1)(C)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients