[(2R,3R,9S,10S)-12-methyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-10-yl] acetate
PubChem CID: 10090556
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,9S,10S)-12-methyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVHJAJORVDHEDF-KRQVXIAISA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.983 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.431 |
| Compound Name | [(2R,3R,9S,10S)-12-methyl-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.895196037037038 |
| Inchi | InChI=1S/C22H26O5/c1-11(2)16-8-7-15-10-18(27-22(15)24)19(12(3)4)17-9-13(5)20(26-17)21(16)25-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/t16-,18+,19-,21-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H](CCC3=C[C@H]([C@H](C(=C1)O2)C(=C)C)OC3=O)C(=C)C)OC(=O)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