(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one
PubChem CID: 23305215
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| Compound Synonyms | Versicolactone B, (1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one, CHEBI:132826, (1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COEDSYSRVAUHQU-GEHWQCAJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.777 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.377 |
| Compound Name | (1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8821955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4+/t11-,12-,13+,14-/m1/s1 |
| Smiles | C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients