methyl (2R,3S,8S,9R,15R)-8,15-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
PubChem CID: 162869874
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3S,8S,9R,15R)-8,15-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHUANEAZYOQKSV-OSTKYOLVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.731 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.684 |
| Compound Name | methyl (2R,3S,8S,9R,15R)-8,15-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.703922057142858 |
| Inchi | InChI=1S/C21H24O7/c1-9(2)11-7-15-12(20(24)26-5)8-16(27-15)17(10(3)4)19-18(23)13(6-14(11)22)21(25)28-19/h6,8,11,14,17-19,22-23H,1,3,7H2,2,4-5H3/t11-,14+,17+,18-,19+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3[C@@H](C(=C[C@@H]1O)C(=O)O3)O)C(=C)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients