(1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one
PubChem CID: 15139400
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| Compound Synonyms | CHEMBL516104 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KTKIBPTZPFNWGI-MKSSDUHQSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.3748955999999994 |
| Inchi | InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1 |
| Smiles | C[C@@]12C[C@@H]1CC(CC3=C2C(=O)[C@H]([C@@]3(C)O)O)(C)C |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients