Millecrone A
PubChem CID: 10036426
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| Compound Synonyms | Millecrone A, (3S,3aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-4-one, 154512-19-3 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWNLLHLOYWVRDK-YDHLFZDLSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.436 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.518 |
| Compound Name | Millecrone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1768072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H]1C(=O)C(=C)CCC2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients