Curcumenolactone B
PubChem CID: 10264037
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| Compound Synonyms | Curcumenolactone B, (4Ar,5R,5aS,6aR)-3,5a-dimethyl-5-(3-oxobutyl)-4a,5,6,6a-tetrahydro-4H-cyclopropa[f][1]benzofuran-2-one, (4aR,5R,5aS,6aR)-3,5a-dimethyl-5-(3-oxobutyl)-4a,5,6,6a-tetrahydro-4H-cyclopropa(f)(1)benzofuran-2-one, 350602-23-2 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,5aS,6aR)-3,5a-dimethyl-5-(3-oxobutyl)-4a,5,6,6a-tetrahydro-4H-cyclopropa[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWEBVMKVDYHHRS-BHPKHCPMSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.049 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.983 |
| Compound Name | Curcumenolactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1391963999999994 |
| Inchi | InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h11-13H,4-7H2,1-3H3/t11-,12-,13-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@H]([C@@]3(C[C@H]2OC1=O)C)CCC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients