Bicyclo(4.1.0)heptan-3-one, 4-(1-hydroxy-1-methylethyl)-1-methyl-7-(3-oxobutyl)-, (1S,4S,6R,7R)-
PubChem CID: 154167
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| Compound Synonyms | 213746-16-8, Curcarabranol A, Bicyclo(4.1.0)heptan-3-one, 4-(1-hydroxy-1-methylethyl)-1-methyl-7-(3-oxobutyl)-, (1S,4S,6R,7R)-, DTXSID60943929, 4-(2-Hydroxypropan-2-yl)-1-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,6R,7R)-4-(2-hydroxypropan-2-yl)-1-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FARHRLFSUJIINR-BLTAXRJOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.275 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.59 |
| Compound Name | Bicyclo(4.1.0)heptan-3-one, 4-(1-hydroxy-1-methylethyl)-1-methyl-7-(3-oxobutyl)-, (1S,4S,6R,7R)- |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.0918947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-9(16)5-6-10-11-7-12(14(2,3)18)13(17)8-15(10,11)4/h10-12,18H,5-8H2,1-4H3/t10-,11-,12-,15+/m1/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC(=O)[C@@H](C2)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients