methyl (1S,3R,4S,5'S,9R,10R)-3-acetyloxy-5'-(furan-3-yl)-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-4-carboxylate
PubChem CID: 163020745
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,3R,4S,5'S,9R,10R)-3-acetyloxy-5'-(furan-3-yl)-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZQXQJBTHHOQGP-BXQZJNESSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.368 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.335 |
| Compound Name | methyl (1S,3R,4S,5'S,9R,10R)-3-acetyloxy-5'-(furan-3-yl)-10-methyl-2'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.287263438709678 |
| Inchi | InChI=1S/C23H26O8/c1-12-9-16-18-15(23(12)10-17(30-20(23)26)14-6-8-28-11-14)5-4-7-22(18,19(25)27-3)21(31-16)29-13(2)24/h6,8,11-12,16-17,21H,4-5,7,9-10H2,1-3H3/t12-,16+,17+,21+,22-,23-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C3=C([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC[C@]3([C@H](O2)OC(=O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients