(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid

C13H16O7 — CID 156582098

IUPAC(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid
SMILESO=C(O)/C=C/CCCC[C@@H]1OC(=O)C(CO)=C1C(=O)O
InChIInChI=1S/C13H16O7/c14-7-8-11(12(17)18)9(20-13(8)19)5-3-1-2-4-6-10(15)16/h4,6,9,14H,1-3,5,7H2,(H,15,16)(H,17,18)/b6-4+/t9-/m0/s1
InChIKeyCJXQXVURDFQJHV-DNQSNQRASA-N
MW284.26 g/mol
LogP0.49
Rot. Bonds8

About (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid

(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid (PubChem CID 156582098) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid
PubChem CID156582098
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid
SMILESO=C(O)/C=C/CCCC[C@@H]1OC(=O)C(CO)=C1C(=O)O
InChIInChI=1S/C13H16O7/c14-7-8-11(12(17)18)9(20-13(8)19)5-3-1-2-4-6-10(15)16/h4,6,9,14H,1-3,5,7H2,(H,15,16)(H,17,18)/b6-4+/t9-/m0/s1
InChIKeyCJXQXVURDFQJHV-DNQSNQRASA-N
XLogP0.49
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid?
The IUPAC name of (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid (CID 156582098) is (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid?
The canonical SMILES for (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid is O=C(O)/C=C/CCCC[C@@H]1OC(=O)C(CO)=C1C(=O)O.
What is the InChIKey of (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid?
The InChIKey is CJXQXVURDFQJHV-DNQSNQRASA-N. The full InChI is InChI=1S/C13H16O7/c14-7-8-11(12(17)18)9(20-13(8)19)5-3-1-2-4-6-10(15)16/h4,6,9,14H,1-3,5,7H2,(H,15,16)(H,17,18)/b6-4+/t9-/m0/s1.
What are the key properties of (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid?
(2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-6-carboxyhex-5-enyl]-4-(hydroxymethyl)-5-oxo-2H-furan-3-carboxylic acid is sourced from PubChem (CID 156582098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).