[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate

C12H16O4 — CID 156582655

IUPAC[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate
SMILESC/C=C/C1=C(COC(C)=O)C(=O)C[C@H](O)C1
InChIInChI=1S/C12H16O4/c1-3-4-9-5-10(14)6-12(15)11(9)7-16-8(2)13/h3-4,10,14H,5-7H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyGADYRLIFAIQRBP-HMDXOVGESA-N
MW224.26 g/mol
LogP1.15
Rot. Bonds3

About [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate

[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate (PubChem CID 156582655) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate
PubChem CID156582655
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate
SMILESC/C=C/C1=C(COC(C)=O)C(=O)C[C@H](O)C1
InChIInChI=1S/C12H16O4/c1-3-4-9-5-10(14)6-12(15)11(9)7-16-8(2)13/h3-4,10,14H,5-7H2,1-2H3/b4-3+/t10-/m1/s1
InChIKeyGADYRLIFAIQRBP-HMDXOVGESA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate?
The IUPAC name of [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate (CID 156582655) is [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate is C/C=C/C1=C(COC(C)=O)C(=O)C[C@H](O)C1.
What is the InChIKey of [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate?
The InChIKey is GADYRLIFAIQRBP-HMDXOVGESA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-9-5-10(14)6-12(15)11(9)7-16-8(2)13/h3-4,10,14H,5-7H2,1-2H3/b4-3+/t10-/m1/s1.
What are the key properties of [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate?
[(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate has a molecular weight of 224.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-hydroxy-6-oxo-2-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 156582655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).