(1,7'-Dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-4-yl) acetate
PubChem CID: 14395554
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-4-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEHPAYZBNFCEKJ-UHFFFAOYSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.565 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.182 |
| Compound Name | (1,7'-Dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-4-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8314396000000013 |
| Inchi | InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(9-29-19(27)22(15,7-12)17(10)25)5-4-14(30-11(2)23)20(3)8-28-18(26)16(20)21/h12-16,18,24,26H,1,4-9H2,2-3H3 |
| Smiles | CC(=O)OC1CCC2(COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C5C1(COC5O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients