3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one

C14H18O5 — CID 90473744

IUPAC3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
SMILESCOC1=C(C(C)=O)C(=O)OC1(C)/C=C/C=C/C(C)O
InChIInChI=1S/C14H18O5/c1-9(15)7-5-6-8-14(3)12(18-4)11(10(2)16)13(17)19-14/h5-9,15H,1-4H3/b7-5+,8-6+
InChIKeyMHFSYGXKTKAWDK-KQQUZDAGSA-N
MW266.29 g/mol
LogP1.28
Rot. Bonds5

About 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one

3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one (PubChem CID 90473744) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
PubChem CID90473744
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
SMILESCOC1=C(C(C)=O)C(=O)OC1(C)/C=C/C=C/C(C)O
InChIInChI=1S/C14H18O5/c1-9(15)7-5-6-8-14(3)12(18-4)11(10(2)16)13(17)19-14/h5-9,15H,1-4H3/b7-5+,8-6+
InChIKeyMHFSYGXKTKAWDK-KQQUZDAGSA-N
XLogP1.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Spiroleptosphol V
CID 146682651
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54717272
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
CID 102228051
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
(5Z)-3-[(E)-4-hydroxybut-2-en-2-yl]-5-[(E)-4-hydroxybut-2-enylidene]furan-2-one
CID 134866311
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
CID 135011993
3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one
CID 135038960
Peucemycin
CID 177841570
3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-hydroxy-5-methylfuran-2-one
CID 54749175
3-Acetyl-4-hydroxy-6-(hydroxymethyl)pyran-2-one
CID 54689163
3-[(E)-But-2-enoyl]-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 12308691
[3-Acetyloxy-2-hydroxy-6-(2-hydroxy-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
CID 57168903

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The IUPAC name of 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one (CID 90473744) is 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one.
What is the SMILES notation for 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The canonical SMILES for 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one is COC1=C(C(C)=O)C(=O)OC1(C)/C=C/C=C/C(C)O.
What is the InChIKey of 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The InChIKey is MHFSYGXKTKAWDK-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(15)7-5-6-8-14(3)12(18-4)11(10(2)16)13(17)19-14/h5-9,15H,1-4H3/b7-5+,8-6+.
What are the key properties of 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one has a molecular weight of 266.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[(1E,3E)-5-hydroxyhexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 90473744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).