(3aR,4S,5S,9E,11aR)-4,5-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
PubChem CID: 162891854
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,5S,9E,11aR)-4,5-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIYDAYLXSSIFKI-OKEXYHNGSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.659 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.704 |
| Compound Name | (3aR,4S,5S,9E,11aR)-4,5-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0709902 |
| Inchi | InChI=1S/C15H20O4/c1-8-5-4-6-9(2)13(16)14(17)12-10(3)15(18)19-11(12)7-8/h5,11-14,16-17H,2-4,6-7H2,1H3/b8-5+/t11-,12+,13+,14+/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients