[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate

C25H34O7S — CID 163169834

IUPAC[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
SMILESCC1=C(OS(=O)(=O)O)/C(=C/[C@@H](C)CCC[C@H](C)/C=C/C/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O7S/c1-18(8-5-9-19(2)11-7-13-22-14-15-30-17-22)10-6-12-20(3)16-23-24(32-33(27,28)29)21(4)25(26)31-23/h5,8,11,14-18,20H,6-7,9-10,12-13H2,1-4H3,(H,27,28,29)/b8-5+,19-11+,23-16-/t18-,20+/m1/s1
InChIKeyUXDZHOYEBALGMZ-XTZQTSFTSA-N
MW478.61 g/mol
LogP6.08
Rot. Bonds13

About [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate

[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate (PubChem CID 163169834) has the molecular formula C25H34O7S and a molecular weight of 478.61 g/mol. Its IUPAC name is [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
PubChem CID163169834
Molecular FormulaC25H34O7S
Molecular Weight478.61 g/mol
Exact Mass478.20
IUPAC Name[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate
SMILESCC1=C(OS(=O)(=O)O)/C(=C/[C@@H](C)CCC[C@H](C)/C=C/C/C(C)=C/CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O7S/c1-18(8-5-9-19(2)11-7-13-22-14-15-30-17-22)10-6-12-20(3)16-23-24(32-33(27,28)29)21(4)25(26)31-23/h5,8,11,14-18,20H,6-7,9-10,12-13H2,1-4H3,(H,27,28,29)/b8-5+,19-11+,23-16-/t18-,20+/m1/s1
InChIKeyUXDZHOYEBALGMZ-XTZQTSFTSA-N
XLogP6.08
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The IUPAC name of [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate (CID 163169834) is [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The canonical SMILES for [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate is CC1=C(OS(=O)(=O)O)/C(=C/[C@@H](C)CCC[C@H](C)/C=C/C/C(C)=C/CCc2ccoc2)OC1=O.
What is the InChIKey of [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
The InChIKey is UXDZHOYEBALGMZ-XTZQTSFTSA-N. The full InChI is InChI=1S/C25H34O7S/c1-18(8-5-9-19(2)11-7-13-22-14-15-30-17-22)10-6-12-20(3)16-23-24(32-33(27,28)29)21(4)25(26)31-23/h5,8,11,14-18,20H,6-7,9-10,12-13H2,1-4H3,(H,27,28,29)/b8-5+,19-11+,23-16-/t18-,20+/m1/s1.
What are the key properties of [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate?
[(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate has a molecular weight of 478.61 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2S,6S,7E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,10-dienylidene]-4-methyl-5-oxofuran-3-yl] hydrogen sulfate is sourced from PubChem (CID 163169834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).