[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate

C15H20O6 — CID 74191724

IUPAC[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=CC(O)C(C)O)C1C=CC(=O)O1
InChIInChI=1S/C15H20O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-8,10-13,16-17H,1-3H3
InChIKeyZABCZCJKVSSDHF-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.64
Rot. Bonds6

About [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate

[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate (PubChem CID 74191724) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate
PubChem CID74191724
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C=CC(O)C(C)O)C1C=CC(=O)O1
InChIInChI=1S/C15H20O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-8,10-13,16-17H,1-3H3
InChIKeyZABCZCJKVSSDHF-UHFFFAOYSA-N
XLogP0.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate?
The IUPAC name of [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate (CID 74191724) is [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate?
The canonical SMILES for [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C=CC(O)C(C)O)C1C=CC(=O)O1.
What is the InChIKey of [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate?
The InChIKey is ZABCZCJKVSSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-8,10-13,16-17H,1-3H3.
What are the key properties of [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate?
[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate is sourced from PubChem (CID 74191724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).