[(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
PubChem CID: 10733601
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEVVAMLQVWGXGO-CYBHKFSRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.585 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.194 |
| Compound Name | [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6090188 |
| Inchi | InChI=1S/C17H24O5/c1-9-5-6-12(22-11(3)18)13-14(19)17(8-16(9,13)4)10(2)7-21-15(17)20/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12-,13+,14+,16+,17+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2O)C(=C)COC3=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients