(4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID: 25203320
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| Compound Synonyms | (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclo |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H29O5- |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMSLCPKYRPDHLN-OAQYLSRUSA-M |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.601 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.045 |
| Compound Name | (4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.201 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 361.201 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 361.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.252439600000001 |
| Inchi | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/p-1/t21-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients