[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate

C16H27F2O5P — CID 11280097

IUPAC[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H27F2O5P/c1-6-21-24(20,22-7-2)16(17,18)12-8-10-13(11-9-12)23-14(19)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyLTNNPHWWAHKICV-CHWSQXEVSA-N
MW368.36 g/mol
LogP4.77
Rot. Bonds7

About [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate

[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 11280097) has the molecular formula C16H27F2O5P and a molecular weight of 368.36 g/mol. Its IUPAC name is [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID11280097
Molecular FormulaC16H27F2O5P
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H27F2O5P/c1-6-21-24(20,22-7-2)16(17,18)12-8-10-13(11-9-12)23-14(19)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyLTNNPHWWAHKICV-CHWSQXEVSA-N
XLogP4.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-4-(trifluoromethyl)cyclohex-2-en-1-yl] diethoxyphosphorylformate
CID 164098842
[(1S,2S)-2-[diethoxyphosphoryl(difluoro)methyl]cyclohex-3-en-1-yl] 2,2-dimethylpropanoate
CID 11257150
[(1S,4R)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 11473090
[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 101208963

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate (CID 11280097) is [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate is CCOP(=O)(OCC)C(F)(F)[C@@H]1C=C[C@@H](OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LTNNPHWWAHKICV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27F2O5P/c1-6-21-24(20,22-7-2)16(17,18)12-8-10-13(11-9-12)23-14(19)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
[(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 368.36 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11280097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).