3-[[(1aR,4R,7R,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde
PubChem CID: 155558829
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| Compound Synonyms | CHEMBL4562240 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[[(1aR,4R,7R,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIAVDQNPFGKTBO-PXKADNCZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.659 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.457 |
| Compound Name | 3-[[(1aR,4R,7R,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.28484463529412 |
| Inchi | InChI=1S/C28H40O6/c1-14(2)11-19(30)20-24(32)15(23(31)16(13-29)25(20)33)12-27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h13-14,17-18,21-22,31-34H,7-12H2,1-6H3/t17-,18?,21-,22?,27-,28-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C[C@]2(CCC3C2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients