(1S,3aR,4S,8aS)-4,8a-dihydroxy-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,5,8-hexahydroazulen-6-one
PubChem CID: 101888459
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| Compound Synonyms | CHEMBL3343480 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,4S,8aS)-4,8a-dihydroxy-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,5,8-hexahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAAADAZKNZZKKY-PUPMMZHASA-N |
| Fcsp3 | 0.8 |
| Logs | -2.671 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.608 |
| Compound Name | (1S,3aR,4S,8aS)-4,8a-dihydroxy-1,4-dimethyl-7-propan-2-ylidene-1,2,3,3a,5,8-hexahydroazulen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5196948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-7-15(18)10(3)5-6-13(15)14(4,17)8-12(11)16/h10,13,17-18H,5-8H2,1-4H3/t10-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]1(CC(=C(C)C)C(=O)C[C@]2(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients