(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one

C25H36O5 — CID 54726845

IUPAC(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O
InChIInChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10+,22-16-/t19-,25?/m0/s1
InChIKeyQFBUNOKEKXMSCV-UYYPKTQPSA-N
MW416.56 g/mol
LogP6.16
Rot. Bonds12

About (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 54726845) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID54726845
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O
InChIInChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10+,22-16-/t19-,25?/m0/s1
InChIKeyQFBUNOKEKXMSCV-UYYPKTQPSA-N
XLogP6.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one with MolForge

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Related Compounds

Centipedic acid
CID 5466638
1-(Furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione
CID 41493
(-)-Hardwickiic acid
CID 15559629
Bipinnatin J
CID 5470115
10-Acetylirciformonin B
CID 54669795
Variabilin
CID 54678431
(+)-Hardwickiic Acid
CID 15559627
15-Acetylirciformonin B
CID 54669794
(2R)-2-[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 54726684
(1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
CID 5469447
Furospongolide
CID 21637526
Igernellin
CID 9947690

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one (CID 54726845) is (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one is CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O.
What is the InChIKey of (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is QFBUNOKEKXMSCV-UYYPKTQPSA-N. The full InChI is InChI=1S/C25H36O5/c1-18(8-5-9-19(2)16-22-23(26)20(3)24(27)30-22)10-6-13-25(4,28)14-7-11-21-12-15-29-17-21/h10,12,15-17,19,26,28H,5-9,11,13-14H2,1-4H3/b18-10+,22-16-/t19-,25?/m0/s1.
What are the key properties of (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 416.56 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E,2S)-13-(furan-3-yl)-10-hydroxy-2,6,10-trimethyltridec-6-enylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 54726845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).