(11aR)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one
PubChem CID: 131676032
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11aR)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNKGNLZCXUOTKL-OAHLLOKOSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (11aR)-11a-hydroxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4757963999999997 |
| Inchi | InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-15(17)13(8-7-10)12(3)14(16)18-15/h6-7,17H,4-5,8-9H2,1-3H3/t15-/m1/s1 |
| Smiles | CC1=CCC2=C(C(=O)O[C@@]2(CC(=CCC1)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients