[(3S,3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3-methyl-6-methylidene-2,8-dioxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[8,7-b]furan-9-yl] acetate
PubChem CID: 101713117
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3-methyl-6-methylidene-2,8-dioxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[8,7-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYTQBLSQDIOEOZ-QENAKCEXSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.67 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.4 |
| Compound Name | [(3S,3aS,6aR,9R,9aS,9bS)-9-(hydroxymethyl)-3-methyl-6-methylidene-2,8-dioxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[8,7-b]furan-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3021134 |
| Inchi | InChI=1S/C17H22O6/c1-8-4-5-11-9(2)16(21)22-15(11)14-12(8)6-13(20)17(14,7-18)23-10(3)19/h9,11-12,14-15,18H,1,4-7H2,2-3H3/t9-,11-,12-,14-,15-,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CCC(=C)[C@@H]3CC(=O)[C@@]([C@@H]3[C@H]2OC1=O)(CO)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients