(3S,3aS,4R,5E,9E,11aS)-4-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 163049005
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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 | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,4R,5E,9E,11aS)-4-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVJUFUFXXCEYBS-SAMKRSAWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.682 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.455 |
| Compound Name | (3S,3aS,4R,5E,9E,11aS)-4-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2442893999999995 |
| Inchi | InChI=1S/C15H22O4/c1-9-4-3-5-10(2)7-13-14(12(17)6-9)11(8-16)15(18)19-13/h5-6,11-14,16-17H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)[C@@H]2CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients