[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate

C10H12O7 — CID 54751645

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C10H12O7/c1-2-3-6(12)16-4-5(11)9-7(13)8(14)10(15)17-9/h2-3,5,9,11,13-14H,4H2,1H3/b3-2+
InChIKeyZDFWOIGVJFNZNF-NSCUHMNNSA-N
MW244.20 g/mol
LogP-0.28
Rot. Bonds4

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate (PubChem CID 54751645) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
PubChem CID54751645
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C10H12O7/c1-2-3-6(12)16-4-5(11)9-7(13)8(14)10(15)17-9/h2-3,5,9,11,13-14H,4H2,1H3/b3-2+
InChIKeyZDFWOIGVJFNZNF-NSCUHMNNSA-N
XLogP-0.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate (CID 54751645) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(O)C1OC(=O)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate?
The InChIKey is ZDFWOIGVJFNZNF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12O7/c1-2-3-6(12)16-4-5(11)9-7(13)8(14)10(15)17-9/h2-3,5,9,11,13-14H,4H2,1H3/b3-2+.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate has a molecular weight of 244.20 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate is sourced from PubChem (CID 54751645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).