(1R,3R,4R,10S,11S,13S)-1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.14,7]pentadec-7(15)-ene-2,6,12-trione
PubChem CID: 11588543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,4R,10S,11S,13S)-1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.14,7]pentadec-7(15)-ene-2,6,12-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIQKJNWQAXDCEX-PSMQNFTCSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.749 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.189 |
| Compound Name | (1R,3R,4R,10S,11S,13S)-1-hydroxy-13-methyl-3,10-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[9.2.1.14,7]pentadec-7(15)-ene-2,6,12-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6435172000000002 |
| Inchi | InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)18(22)20(24)11(5)16(21)17(13)26-20/h8,11,13-15,17,24H,1,3,6-7H2,2,4-5H3/t11-,13-,14+,15+,17-,20+/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@H]2[C@@H](CCC3=C[C@H]([C@H](C(=O)[C@@]1(O2)O)C(=C)C)OC3=O)C(=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients