(4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-3,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one
PubChem CID: 101110756
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-3,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKCVEORRYWUEAO-YRVVTGAMSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.59 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.255 |
| Compound Name | (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-3,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7343901999999995 |
| Inchi | InChI=1S/C15H20O4/c1-8(16)4-5-10-12-6-11-9(2)13(17)19-15(11,18)7-14(10,12)3/h6,9-10,12,18H,4-5,7H2,1-3H3/t9?,10-,12-,14+,15-/m1/s1 |
| Smiles | CC1C2=C[C@@H]3[C@H]([C@@]3(C[C@]2(OC1=O)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