(3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 162899641
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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 | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDIVIJRCFBPADM-FKVVBQFKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.219 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.21 |
| Compound Name | (3S,3aS,5S,6E,9R,10E,11aS)-5,9-dihydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[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 | 2.0 |
| Esol | -1.9448893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-12(16)9(2)6-14-11(7-13(8)17)10(3)15(18)19-14/h4,6,10-14,16-17H,5,7H2,1-3H3/b8-4+,9-6+/t10-,11-,12+,13-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H](/C(=C/C[C@H](/C(=C/[C@H]2OC1=O)/C)O)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients