(1'R,2R,4R,5'S)-5,7-dihydroxy-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
PubChem CID: 9864989
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| Compound Synonyms | SCHEMBL96391 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'R,2R,4R,5'S)-5,7-dihydroxy-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C23H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRQVGVASTZKOLP-NYIVEISTSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.504 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.235 |
| Compound Name | (1'R,2R,4R,5'S)-5,7-dihydroxy-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.510897028571429 |
| Inchi | InChI=1S/C23H30O5/c1-12(2)7-14-8-23(6-5-22(13(3)4)9-17(22)23)28-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h10-14,17,26-27H,5-9H2,1-4H3/t14-,17+,22-,23-/m1/s1 |
| Smiles | CC(C)C[C@@H]1C[C@@]2(CC[C@]3([C@@H]2C3)C(C)C)OC4=C(C(=C(C(=C14)O)C=O)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