[(8S)-5'-(furan-3-yl)-10-methyl-2',3-dioxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate
PubChem CID: 5321899
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8S)-5'-(furan-3-yl)-10-methyl-2',3-dioxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDOMQBSSCDNCMN-MTAHLPAHSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -5.262 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.565 |
| Compound Name | [(8S)-5'-(furan-3-yl)-10-methyl-2',3-dioxospiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-12-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9186328068965524 |
| Inchi | InChI=1S/C22H26O7/c1-12-8-18-22(11-27-13(2)23)15(19(24)29-18)4-3-5-17(22)21(12)9-16(28-20(21)25)14-6-7-26-10-14/h6-7,10,12,15-18H,3-5,8-9,11H2,1-2H3/t12?,15?,16?,17-,18?,21?,22?/m1/s1 |
| Smiles | CC1CC2C3([C@@H](C14CC(OC4=O)C5=COC=C5)CCCC3C(=O)O2)COC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Bidentatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Teucrium Quadrifarium (Plant) Rel Props:Source_db:cmaup_ingredients