(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one

C8H10O4 — CID 145261689

IUPAC(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one
SMILESCC(=O)/C=C/[C@H]1OCC(=O)[C@H]1O
InChIInChI=1S/C8H10O4/c1-5(9)2-3-7-8(11)6(10)4-12-7/h2-3,7-8,11H,4H2,1H3/b3-2+/t7-,8-/m1/s1
InChIKeyCJMOQBTUYBIFJY-YEMZYZDBSA-N
MW170.16 g/mol
LogP-0.54
Rot. Bonds2

About (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one

(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one (PubChem CID 145261689) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one
PubChem CID145261689
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one
SMILESCC(=O)/C=C/[C@H]1OCC(=O)[C@H]1O
InChIInChI=1S/C8H10O4/c1-5(9)2-3-7-8(11)6(10)4-12-7/h2-3,7-8,11H,4H2,1H3/b3-2+/t7-,8-/m1/s1
InChIKeyCJMOQBTUYBIFJY-YEMZYZDBSA-N
XLogP-0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one (CID 145261689) is (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one is CC(=O)/C=C/[C@H]1OCC(=O)[C@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one?
The InChIKey is CJMOQBTUYBIFJY-YEMZYZDBSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(9)2-3-7-8(11)6(10)4-12-7/h2-3,7-8,11H,4H2,1H3/b3-2+/t7-,8-/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one?
(4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one has a molecular weight of 170.16 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-[(E)-3-oxobut-1-enyl]oxolan-3-one is sourced from PubChem (CID 145261689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).