5-[(1R)-1-[(1R,2S)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID: 134141855
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| Compound Synonyms | CHEMBL3925480 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(1R)-1-[(1R,2S)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOOAOVGWHHVUGC-LOTCNJNZSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.664 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.31 |
| Compound Name | 5-[(1R)-1-[(1R,2S)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0125718352941195 |
| Inchi | InChI=1S/C27H36O7/c1-13(2)10-16(22-25(33)17(11-28)24(32)18(12-29)26(22)34)15-7-9-20(31)21(15)23-19(27(23,4)5)8-6-14(3)30/h11-13,15-16,19,21,23,32-34H,6-10H2,1-5H3/t15-,16-,19-,21-,23-/m1/s1 |
| Smiles | CC(C)C[C@H]([C@H]1CCC(=O)[C@@H]1[C@H]2[C@H](C2(C)C)CCC(=O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients