sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate

C29H31I5NaO15- — CID 161364839

IUPACsodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate
SMILESCO.COC(=O)c1oc(C(=O)OC)c(-c2ccccc2)c1OC.COc1c(C(=O)O)oc(C(=O)O)c1-c1ccccc1.II.I[I-]I.O.[Na+].[OH-]
InChIInChI=1S/C15H14O6.C13H10O6.CH4O.I3.I2.Na.2H2O/c1-18-11-10(9-7-5-4-6-8-9)12(14(16)19-2)21-13(11)15(17)20-3;1-18-9-8(7-5-3-2-4-6-7)10(12(14)15)19-11(9)13(16)17;1-2;1-3-2;1-2;;;/h4-8H,1-3H3;2-6H,1H3,(H,14,15)(H,16,17);2H,1H3;;;;2*1H2/q;;;-1;;+1;;/p-1
InChIKeyJSNFVXQSDSGBQW-UHFFFAOYSA-M
MW1277.06 g/mol
LogP1.04
Rot. Bonds8

About sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate

sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate (PubChem CID 161364839) has the molecular formula C29H31I5NaO15- and a molecular weight of 1277.06 g/mol. Its IUPAC name is sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate.

Molecular Properties

Compound Namesodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate
PubChem CID161364839
Molecular FormulaC29H31I5NaO15-
Molecular Weight1277.06 g/mol
Exact Mass1276.68
IUPAC Namesodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate
SMILESCO.COC(=O)c1oc(C(=O)OC)c(-c2ccccc2)c1OC.COc1c(C(=O)O)oc(C(=O)O)c1-c1ccccc1.II.I[I-]I.O.[Na+].[OH-]
InChIInChI=1S/C15H14O6.C13H10O6.CH4O.I3.I2.Na.2H2O/c1-18-11-10(9-7-5-4-6-8-9)12(14(16)19-2)21-13(11)15(17)20-3;1-18-9-8(7-5-3-2-4-6-7)10(12(14)15)19-11(9)13(16)17;1-2;1-3-2;1-2;;;/h4-8H,1-3H3;2-6H,1H3,(H,14,15)(H,16,17);2H,1H3;;;;2*1H2/q;;;-1;;+1;;/p-1
InChIKeyJSNFVXQSDSGBQW-UHFFFAOYSA-M
XLogP1.04
TPSA253.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.06
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate?
The IUPAC name of sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate (CID 161364839) is sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate.
What is the SMILES notation for sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate?
The canonical SMILES for sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate is CO.COC(=O)c1oc(C(=O)OC)c(-c2ccccc2)c1OC.COc1c(C(=O)O)oc(C(=O)O)c1-c1ccccc1.II.I[I-]I.O.[Na+].[OH-].
What is the InChIKey of sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate?
The InChIKey is JSNFVXQSDSGBQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O6.C13H10O6.CH4O.I3.I2.Na.2H2O/c1-18-11-10(9-7-5-4-6-8-9)12(14(16)19-2)21-13(11)15(17)20-3;1-18-9-8(7-5-3-2-4-6-7)10(12(14)15)19-11(9)13(16)17;1-2;1-3-2;1-2;;;/h4-8H,1-3H3;2-6H,1H3,(H,14,15)(H,16,17);2H,1H3;;;;2*1H2/q;;;-1;;+1;;/p-1.
What are the key properties of sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate?
sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate has a molecular weight of 1277.06 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dimethyl 3-methoxy-4-phenylfuran-2,5-dicarboxylate;methanol;3-methoxy-4-phenylfuran-2,5-dicarboxylic acid;molecular iodine;hydroxide;triiodide;hydrate is sourced from PubChem (CID 161364839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).