3,6,8-trihydroxy-2-methoxy-1-[[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]xanthen-9-one
PubChem CID: 10960889
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3,6,8-trihydroxy-2-methoxy-1-[[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCBJTBFVHREOHR-LLJLJFOGSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.101 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.397 |
| Compound Name | 3,6,8-trihydroxy-2-methoxy-1-[[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.833276548387097 |
| Inchi | InChI=1S/C24H26O7/c1-23(2)17(24(3)6-5-18(23)31-24)9-12-19-16(10-14(27)22(12)29-4)30-15-8-11(25)7-13(26)20(15)21(19)28/h7-8,10,17-18,25-27H,5-6,9H2,1-4H3/t17-,18-,24+/m0/s1 |
| Smiles | C[C@]12CC[C@H](O1)C([C@@H]2CC3=C(C(=CC4=C3C(=O)C5=C(C=C(C=C5O4)O)O)O)OC)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients