(3aR,4S,6Z,10E,11aR)-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
PubChem CID: 162902853
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,4S,6Z,10E,11aR)-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJCSMVDPZFFOOT-CKYRGKDNSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.236 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.648 |
| Compound Name | (3aR,4S,6Z,10E,11aR)-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4434498 |
| Inchi | InChI=1S/C19H22O6/c1-10(2)18(22)24-15-9-13(17(20)21)7-5-6-11(3)8-14-16(15)12(4)19(23)25-14/h7-8,14-16H,1,4-6,9H2,2-3H3,(H,20,21)/b11-8+,13-7-/t14-,15+,16+/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/C(=O)O)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients