(13R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione
PubChem CID: 5315325
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPKGUEFNXPRBLR-FLWFDNGUSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.936 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.17 |
| Compound Name | (13R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8906588000000015 |
| Inchi | InChI=1S/C28H34O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22H,7-13H2,1-4H3/t16?,17?,18?,19?,21?,22?,25-,26?,27?,28?/m0/s1 |
| Smiles | CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7([C@@]5(C(=O)C=CC7)C)O6)C(=O)O2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Source_db:cmaup_ingredients