ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

C14H25O6PS — CID 134924373

IUPACethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(P(=O)(OCC)OCC)CC(C)=C(C)CS1=O
InChIInChI=1S/C14H25O6PS/c1-6-18-13(15)14(21(16,19-7-2)20-8-3)9-11(4)12(5)10-22(14)17/h6-10H2,1-5H3
InChIKeyJOVUZZUFUFWQKI-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.00
Rot. Bonds7

About ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134924373) has the molecular formula C14H25O6PS and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134924373
Molecular FormulaC14H25O6PS
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Nameethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(P(=O)(OCC)OCC)CC(C)=C(C)CS1=O
InChIInChI=1S/C14H25O6PS/c1-6-18-13(15)14(21(16,19-7-2)20-8-3)9-11(4)12(5)10-22(14)17/h6-10H2,1-5H3
InChIKeyJOVUZZUFUFWQKI-UHFFFAOYSA-N
XLogP3.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (CID 134924373) is ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(P(=O)(OCC)OCC)CC(C)=C(C)CS1=O.
What is the InChIKey of ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is JOVUZZUFUFWQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O6PS/c1-6-18-13(15)14(21(16,19-7-2)20-8-3)9-11(4)12(5)10-22(14)17/h6-10H2,1-5H3.
What are the key properties of ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-diethoxyphosphoryl-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134924373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).