3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one

C9H12O4 — CID 170989539

IUPAC3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one
SMILESC[C@@H](O)/C=C/C1=C(CO)C(=O)OC1
InChIInChI=1S/C9H12O4/c1-6(11)2-3-7-5-13-9(12)8(7)4-10/h2-3,6,10-11H,4-5H2,1H3/b3-2+/t6-/m1/s1
InChIKeyFZTAJHVGJCRZME-YRFDSLTASA-N
MW184.19 g/mol
LogP-0.23
Rot. Bonds3

About 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one

3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one (PubChem CID 170989539) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one
PubChem CID170989539
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one
SMILESC[C@@H](O)/C=C/C1=C(CO)C(=O)OC1
InChIInChI=1S/C9H12O4/c1-6(11)2-3-7-5-13-9(12)8(7)4-10/h2-3,6,10-11H,4-5H2,1H3/b3-2+/t6-/m1/s1
InChIKeyFZTAJHVGJCRZME-YRFDSLTASA-N
XLogP-0.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one (CID 170989539) is 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one is C[C@@H](O)/C=C/C1=C(CO)C(=O)OC1.
What is the InChIKey of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is FZTAJHVGJCRZME-YRFDSLTASA-N. The full InChI is InChI=1S/C9H12O4/c1-6(11)2-3-7-5-13-9(12)8(7)4-10/h2-3,6,10-11H,4-5H2,1H3/b3-2+/t6-/m1/s1.
What are the key properties of 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one?
3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,3R)-3-hydroxybut-1-enyl]-4-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 170989539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).