ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate

C14H25O6PS — CID 101225251

IUPACethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(SP(=O)(OCC)OCC)CC(C)CCC1=O
InChIInChI=1S/C14H25O6PS/c1-5-18-13(16)14(10-11(4)8-9-12(14)15)22-21(17,19-6-2)20-7-3/h11H,5-10H2,1-4H3
InChIKeyVNIMWTUBZFTNPD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.59
Rot. Bonds8

About ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate

ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 101225251) has the molecular formula C14H25O6PS and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID101225251
Molecular FormulaC14H25O6PS
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Nameethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(SP(=O)(OCC)OCC)CC(C)CCC1=O
InChIInChI=1S/C14H25O6PS/c1-5-18-13(16)14(10-11(4)8-9-12(14)15)22-21(17,19-6-2)20-7-3/h11H,5-10H2,1-4H3
InChIKeyVNIMWTUBZFTNPD-UHFFFAOYSA-N
XLogP3.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate (CID 101225251) is ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(SP(=O)(OCC)OCC)CC(C)CCC1=O.
What is the InChIKey of ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is VNIMWTUBZFTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O6PS/c1-5-18-13(16)14(10-11(4)8-9-12(14)15)22-21(17,19-6-2)20-7-3/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate?
ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-diethoxyphosphorylsulfanyl-5-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101225251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).