(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one

C25H30O5 — CID 54679359

IUPAC(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/C(C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18,26H,4-6,8-9,14H2,1-3H3/b17-7+,23-12-
InChIKeyGOKZWKYAKOVREM-IDGCABQSSA-N
MW410.51 g/mol
LogP6.42
Rot. Bonds10

About (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 54679359) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID54679359
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/C(C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O
InChIInChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18,26H,4-6,8-9,14H2,1-3H3/b17-7+,23-12-
InChIKeyGOKZWKYAKOVREM-IDGCABQSSA-N
XLogP6.42
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one (CID 54679359) is (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C/C(C)CCC/C(C)=C/CCc2coc(Cc3ccoc3)c2)OC1=O.
What is the InChIKey of (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is GOKZWKYAKOVREM-IDGCABQSSA-N. The full InChI is InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18,26H,4-6,8-9,14H2,1-3H3/b17-7+,23-12-.
What are the key properties of (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 410.51 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 54679359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).