(3S,3aS,7R,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID: 14194087
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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 | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,7R,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLPYDSMSNNUQCD-LRCYEHMZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.268 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.672 |
| Compound Name | (3S,3aS,7R,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9763894 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12+,13-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H](C[C@@H](/C(=C/[C@H]2OC1=O)/C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients