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

C14H18O4 — CID 102352154

IUPAC(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/[C@]1(C)OC(=O)C(C(C)=O)=C1OC
InChIInChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(17-4)11(10(2)15)13(16)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyPPZFWVQWMCVDPH-LWBNTUFGSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds5

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

(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one (PubChem CID 102352154) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
PubChem CID102352154
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/[C@]1(C)OC(=O)C(C(C)=O)=C1OC
InChIInChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(17-4)11(10(2)15)13(16)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyPPZFWVQWMCVDPH-LWBNTUFGSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-2H-cyclohepta[b]furan-2-one
CID 5324003
ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
3-Acetyl-4-methoxy-6-methyl-2H-pyran-2-one
CID 12403239
methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate
CID 11277179
3-Acetyl-8-methoxy-2H-cyclohepta[b]furan-2-one
CID 14972959
(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
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 134859373
4-methoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011367
4-ethoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011369
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
CID 135011993

Frequently Asked Questions

What is the IUPAC name of (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The IUPAC name of (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one (CID 102352154) is (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one.
What is the SMILES notation for (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The canonical SMILES for (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one is CC/C=C/C=C/[C@]1(C)OC(=O)C(C(C)=O)=C1OC.
What is the InChIKey of (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
The InChIKey is PPZFWVQWMCVDPH-LWBNTUFGSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(17-4)11(10(2)15)13(16)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1.
What are the key properties of (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one?
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one has a molecular weight of 250.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 102352154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).