(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one

C25H34O4 — CID 102074166

IUPAC(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\CC/C(C)=C\CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11-,23-16-/t20-/m1/s1
InChIKeyHPVSJNGZYYDDMU-KHNUOZEDSA-N
MW398.54 g/mol
LogP6.96
Rot. Bonds11

About (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 102074166) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID102074166
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\CC/C(C)=C\CCc2ccoc2)OC1=O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11-,23-16-/t20-/m1/s1
InChIKeyHPVSJNGZYYDDMU-KHNUOZEDSA-N
XLogP6.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one with MolForge

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Related Compounds

(5Z)-5-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54685522
(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 162949938
(5Z)-5-[(2R,5Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54726686
5-[(2R,6S)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 163082044
(5E)-5-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54689793
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 15-methylhexadecanoate
CID 102470542
[2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] tetracosa-5,9-dienoate
CID 162820807
(5Z)-5-[(6E,9E)-13-(furan-3-yl)-2,6,10-trimethyl-13-oxotrideca-6,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54715966
[(2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-methyl-5-oxofuran-3-yl] 2,11-dimethyloctadecanoate
CID 102075941
(5Z)-5-[(Z)-9-[5-(furan-3-ylmethyl)-5-methoxy-2-oxofuran-3-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
CID 54704110
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
5-[9-[4-(furan-3-yl)-5-hydroxy-3-oxocyclopenten-1-yl]-2,6-dimethylnon-5-enylidene]-4-hydroxy-3-methylfuran-2-one
CID 163110556

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one (CID 102074166) is (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C\CC/C(C)=C\CCc2ccoc2)OC1=O.
What is the InChIKey of (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is HPVSJNGZYYDDMU-KHNUOZEDSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8-,19-11-,23-16-/t20-/m1/s1.
What are the key properties of (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2R,6Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dienylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 102074166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).