[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate

C25H30O8S — CID 162800770

IUPAC[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
SMILESCC(=CCCC(C)C=C1OC(=O)C(C)=C1OS(=O)(=O)O)CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H30O8S/c1-17(7-5-9-20-13-22(31-16-20)14-21-10-11-30-15-21)6-4-8-18(2)12-23-24(33-34(27,28)29)19(3)25(26)32-23/h6,10-13,15-16,18H,4-5,7-9,14H2,1-3H3,(H,27,28,29)
InChIKeyBAGSGDQKWIKGAE-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.68
Rot. Bonds12

About [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate

[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate (PubChem CID 162800770) has the molecular formula C25H30O8S and a molecular weight of 490.57 g/mol. Its IUPAC name is [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
PubChem CID162800770
Molecular FormulaC25H30O8S
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
SMILESCC(=CCCC(C)C=C1OC(=O)C(C)=C1OS(=O)(=O)O)CCCc1coc(Cc2ccoc2)c1
InChIInChI=1S/C25H30O8S/c1-17(7-5-9-20-13-22(31-16-20)14-21-10-11-30-15-21)6-4-8-18(2)12-23-24(33-34(27,28)29)19(3)25(26)32-23/h6,10-13,15-16,18H,4-5,7-9,14H2,1-3H3,(H,27,28,29)
InChIKeyBAGSGDQKWIKGAE-UHFFFAOYSA-N
XLogP5.68
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The IUPAC name of [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate (CID 162800770) is [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate.
What is the SMILES notation for [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The canonical SMILES for [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate is CC(=CCCC(C)C=C1OC(=O)C(C)=C1OS(=O)(=O)O)CCCc1coc(Cc2ccoc2)c1.
What is the InChIKey of [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The InChIKey is BAGSGDQKWIKGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8S/c1-17(7-5-9-20-13-22(31-16-20)14-21-10-11-30-15-21)6-4-8-18(2)12-23-24(33-34(27,28)29)19(3)25(26)32-23/h6,10-13,15-16,18H,4-5,7-9,14H2,1-3H3,(H,27,28,29).
What are the key properties of [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
[2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate has a molecular weight of 490.57 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-5-enylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate is sourced from PubChem (CID 162800770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).