[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate

C12H20ClO6P — CID 23421865

IUPAC[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
SMILESC=C[C@H](CC(=O)C(Cl)P(=O)(OCC)OCC)OC(C)=O
InChIInChI=1S/C12H20ClO6P/c1-5-10(19-9(4)14)8-11(15)12(13)20(16,17-6-2)18-7-3/h5,10,12H,1,6-8H2,2-4H3/t10-,12?/m1/s1
InChIKeyMSVUDGLJUYWDJF-RWANSRKNSA-N
MW326.71 g/mol
LogP2.89
Rot. Bonds10

About [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate

[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate (PubChem CID 23421865) has the molecular formula C12H20ClO6P and a molecular weight of 326.71 g/mol. Its IUPAC name is [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
PubChem CID23421865
Molecular FormulaC12H20ClO6P
Molecular Weight326.71 g/mol
Exact Mass326.07
IUPAC Name[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
SMILESC=C[C@H](CC(=O)C(Cl)P(=O)(OCC)OCC)OC(C)=O
InChIInChI=1S/C12H20ClO6P/c1-5-10(19-9(4)14)8-11(15)12(13)20(16,17-6-2)18-7-3/h5,10,12H,1,6-8H2,2-4H3/t10-,12?/m1/s1
InChIKeyMSVUDGLJUYWDJF-RWANSRKNSA-N
XLogP2.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate?
The IUPAC name of [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate (CID 23421865) is [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate is C=C[C@H](CC(=O)C(Cl)P(=O)(OCC)OCC)OC(C)=O.
What is the InChIKey of [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate?
The InChIKey is MSVUDGLJUYWDJF-RWANSRKNSA-N. The full InChI is InChI=1S/C12H20ClO6P/c1-5-10(19-9(4)14)8-11(15)12(13)20(16,17-6-2)18-7-3/h5,10,12H,1,6-8H2,2-4H3/t10-,12?/m1/s1.
What are the key properties of [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate?
[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate has a molecular weight of 326.71 g/mol, XLogP of 2.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate is sourced from PubChem (CID 23421865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).