1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione disodium salt
PubChem CID: 6445487
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| Compound Synonyms | Sodium curcuminate, 36557-16-1, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione disodium salt, 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, disodium salt |
|---|---|
| Topological Polar Surface Area | 98.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | disodium, 2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H18Na2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYIQANSQHADCLI-SAVPNDSOSA-L |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.053 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.427 |
| Compound Name | 1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione disodium salt |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.3 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C21H20O6.2Na/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2, , /h3-12,24-25H,13H2,1-2H3, , /q, 2*+1/p-2/b7-3+,8-4+, , |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)[O-])OC)[O-].[Na+].[Na+] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients