methyl (5S,11S)-3-methyl-7,10-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
PubChem CID: 162986001
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (5S,11S)-3-methyl-7,10-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IKDLSXKDAWUFQE-HOCLYGCPSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.144 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.568 |
| Compound Name | methyl (5S,11S)-3-methyl-7,10-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.003323237037038 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)16-10-19-17(21(24)25-4)9-15(26-19)6-12(3)5-14-7-13(8-18(16)22)20(23)27-14/h6-7,9,14,16H,1,5,8,10H2,2-4H3/t14-,16-/m0/s1 |
| Smiles | CC1=CC2=CC(=C(O2)C[C@H](C(=O)CC3=C[C@H](C1)OC3=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