(7S,9S,10aR)-1,3,7-trihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-8a,9-dihydro-8H-xanthene-2,4-dicarbaldehyde
PubChem CID: 155554880
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| Compound Synonyms | CHEMBL4550540 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7S,9S,10aR)-1,3,7-trihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-8a,9-dihydro-8H-xanthene-2,4-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZFMSHDJGVYLPE-FBDODFDKSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.742 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.473 |
| Compound Name | (7S,9S,10aR)-1,3,7-trihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-8a,9-dihydro-8H-xanthene-2,4-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.980922848275863 |
| Inchi | InChI=1S/C23H30O6/c1-12(2)8-14-17-9-23(28,13(3)4)7-6-22(17,5)29-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h6-7,10-14,17,26-28H,8-9H2,1-5H3/t14-,17?,22+,23-/m0/s1 |
| Smiles | CC(C)C[C@H]1C2C[C@@](C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)(C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients