[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate

C12H14O4 — CID 24862184

IUPAC[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@H](O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C12H14O4/c1-2-3-11(14)16-6-7-4-10(13)8-5-9(8)12(7)15/h2-4,8-10,13H,5-6H2,1H3/b3-2+/t8-,9+,10+/m1/s1
InChIKeyFMQVKGCMBJIOLQ-HSVGSZACSA-N
MW222.24 g/mol
LogP0.61
Rot. Bonds3

About [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate

[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate (PubChem CID 24862184) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate
PubChem CID24862184
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@H](O)[C@@H]2C[C@@H]2C1=O
InChIInChI=1S/C12H14O4/c1-2-3-11(14)16-6-7-4-10(13)8-5-9(8)12(7)15/h2-4,8-10,13H,5-6H2,1H3/b3-2+/t8-,9+,10+/m1/s1
InChIKeyFMQVKGCMBJIOLQ-HSVGSZACSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.61
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 [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate?
The IUPAC name of [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate (CID 24862184) is [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate.
What is the SMILES notation for [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate?
The canonical SMILES for [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=C[C@H](O)[C@@H]2C[C@@H]2C1=O.
What is the InChIKey of [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate?
The InChIKey is FMQVKGCMBJIOLQ-HSVGSZACSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-11(14)16-6-7-4-10(13)8-5-9(8)12(7)15/h2-4,8-10,13H,5-6H2,1H3/b3-2+/t8-,9+,10+/m1/s1.
What are the key properties of [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate?
[(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-5-hydroxy-2-oxo-3-bicyclo[4.1.0]hept-3-enyl]methyl (E)-but-2-enoate is sourced from PubChem (CID 24862184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).