(2R,3R,9S,10S)-10-ethoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
PubChem CID: 10665972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,9S,10S)-10-ethoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UJFMLTLCPYIUEE-KRQVXIAISA-N |
| Fcsp3 | 0.5 |
| Logs | -5.816 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.037 |
| Compound Name | (2R,3R,9S,10S)-10-ethoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.021672092307694 |
| Inchi | InChI=1S/C22H28O4/c1-7-24-21-16(12(2)3)9-8-15-11-18(26-22(15)23)19(13(4)5)17-10-14(6)20(21)25-17/h10-11,16,18-19,21H,2,4,7-9H2,1,3,5-6H3/t16-,18+,19-,21-/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](CCC2=C[C@H]([C@H](C3=CC(=C1O3)C)C(=C)C)OC2=O)C(=C)C |
| Nring | 3.0 |
| 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