Millecrone B
PubChem CID: 23427731
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| Compound Synonyms | Millecrone B, (1As,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one, (1aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa(e)azulen-3-one, 154632-50-5 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUIPJCVSKAWFTI-LDZXTUBUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.531 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.301 |
| Compound Name | Millecrone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.146708 |
| Inchi | InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C(=O)C[C@H]3[C@@H]([C@@H]12)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients