(1R,2S,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene-2,4-diol
PubChem CID: 145967553
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| Compound Synonyms | CHEMBL4218668 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene-2,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANEYZBMPDDOFDL-GGUBGCTKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.334 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.92 |
| Compound Name | (1R,2S,4R,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene-2,4-diol |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.6821010000000003 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)12(13)7-11/h8,10-12,14,16-17H,1,5-7H2,2-4H3/t10-,11-,12+,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H](CC[C@@](C2=C[C@H]1O)(C)O)C(=C)C |
| 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